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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:43:36 UTC

Update Date

2021-09-26 22:57:30 UTC

HMDB ID

HMDB0247670

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol

Description

(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively. Based on a literature review very few articles have been published on (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1h-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004251517262D          

 31 34  0  0  0  0            999 V2000
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0247670
     RDKit          3D
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-...
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2231    2.7775   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    2.4327    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    1.6315    0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    2.0095    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    3.2925    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    3.3807    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    4.6117   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276    5.3744   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    4.5521    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    5.1057    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    0.8285    0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.2176    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -1.5761    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -2.0184    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -2.4042    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492   -2.8873    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -2.2100   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980   -4.3923   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -2.4825    1.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -2.3919    0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.9780    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -0.6247    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.1817    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -1.0795    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -0.3109    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    0.5052   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.3574   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.0927   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -1.9429   -0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -1.2211    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    0.2575    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.7999   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    2.0003   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.7443   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    3.3157    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    1.8100    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    5.4667    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    5.1989   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807   -1.1708   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -2.7994   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6437   -2.1435   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168   -4.8742    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -4.7143   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -4.7411   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.5876    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -2.6477    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -1.6387    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -1.8083   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    0.3663    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    1.5685   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    0.1338   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193    0.8144   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    0.8971   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -1.4300   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -1.2022   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -2.7705   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -1.9890    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -0.7036    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 22 31  2  0
 31  3  1  0
  9  5  1  0
 31 12  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
 10 37  1  0
 10 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
M  END


  Mrv1533004251517262D          

 31 34  0  0  0  0            999 V2000
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247670

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(=NC2=C1C(OCC1CCCNC1)=CN=C2C#CC(C)(C)O)C1=NON=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)

> <INCHI_KEY>
KGPGFQWBCSZGEL-UHFFFAOYSA-N

> <FORMULA>
C21H27N7O3

> <MOLECULAR_WEIGHT>
425.493

> <EXACT_MASS>
425.217537757

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.32509223463666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(piperidin-3-yl)methoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.165053668

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.871192420384755

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.267520152298129

> <JCHEM_PKA_STRONGEST_BASIC>
10.065228952025505

> <JCHEM_POLAR_SURFACE_AREA>
137.14000000000001

> <JCHEM_REFRACTIVITY>
125.04260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247670
     RDKit          3D
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-...
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2231    2.7775   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    2.4327    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    1.6315    0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    2.0095    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    3.2925    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    3.3807    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    4.6117   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276    5.3744   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    4.5521    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    5.1057    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    0.8285    0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.2176    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -1.5761    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -2.0184    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -2.4042    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492   -2.8873    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -2.2100   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980   -4.3923   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -2.4825    1.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -2.3919    0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.9780    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -0.6247    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.1817    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -1.0795    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -0.3109    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    0.5052   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.3574   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.0927   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -1.9429   -0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -1.2211    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    0.2575    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.7999   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    2.0003   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.7443   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    3.3157    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    1.8100    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    5.4667    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    5.1989   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807   -1.1708   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -2.7994   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6437   -2.1435   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168   -4.8742    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -4.7143   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -4.7411   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.5876    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -2.6477    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -1.6387    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -1.8083   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    0.3663    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    1.5685   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    0.1338   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193    0.8144   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    0.8971   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -1.4300   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -1.2022   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -2.7705   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -1.9890    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -0.7036    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 22 31  2  0
 31  3  1  0
  9  5  1  0
 31 12  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
 10 37  1  0
 10 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530  -9.003   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   3.317   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530   4.857   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   6.397   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.070   4.857   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.990   4.857   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.618  -2.549   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -5.083  -2.073   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -5.083  -0.533   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.618  -0.057   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -3.142   1.408   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    6   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    5   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0247670
HETATM    1  C1  UNL     1       1.223   2.778  -0.842  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.591   2.433   0.463  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.606   1.632   0.356  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.875   2.009   0.249  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.537   3.292   0.156  1.00  0.00           C  
HETATM    6  N2  UNL     1      -3.927   3.381   0.067  1.00  0.00           N  
HETATM    7  O1  UNL     1      -4.249   4.612  -0.040  1.00  0.00           O  
HETATM    8  N3  UNL     1      -3.228   5.374  -0.033  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.115   4.552   0.092  1.00  0.00           C  
HETATM   10  N4  UNL     1      -0.828   5.106   0.102  1.00  0.00           N  
HETATM   11  N5  UNL     1      -2.610   0.828   0.237  1.00  0.00           N  
HETATM   12  C6  UNL     1      -1.809  -0.218   0.329  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.053  -1.576   0.349  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.428  -2.018   0.266  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.568  -2.404   0.185  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.949  -2.887   0.067  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.549  -2.210  -1.155  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.998  -4.392  -0.080  1.00  0.00           C  
HETATM   19  O2  UNL     1      -6.652  -2.483   1.191  1.00  0.00           O  
HETATM   20  N6  UNL     1      -1.007  -2.392   0.443  1.00  0.00           N  
HETATM   21  C13 UNL     1       0.261  -1.978   0.519  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.525  -0.625   0.501  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.858  -0.182   0.577  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.931  -1.080   0.674  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.233  -0.311   0.739  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.368   0.505  -0.503  1.00  0.00           C  
HETATM   27  C18 UNL     1       5.780   0.357  -1.026  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.080  -1.093  -1.319  1.00  0.00           C  
HETATM   29  N7  UNL     1       5.831  -1.943  -0.179  1.00  0.00           N  
HETATM   30  C20 UNL     1       5.409  -1.221   0.983  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.525   0.257   0.406  1.00  0.00           C  
HETATM   32  H1  UNL     1       0.484   2.800  -1.675  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.961   2.000  -1.120  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.786   3.744  -0.788  1.00  0.00           H  
HETATM   35  H4  UNL     1       0.489   3.316   1.103  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.354   1.810   1.036  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.421   5.467   1.007  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.240   5.199  -0.730  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.181  -1.171  -1.237  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.410  -2.799  -2.073  1.00  0.00           H  
HETATM   41  H10 UNL     1      -7.644  -2.144  -0.971  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.917  -4.874   0.917  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.075  -4.714  -0.635  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.859  -4.741  -0.671  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.297  -1.588   1.453  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.108  -2.648   0.595  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.825  -1.639   1.627  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.976  -1.808  -0.147  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.176   0.366   1.638  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.207   1.569  -0.267  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.673   0.134  -1.284  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.519   0.814  -0.361  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.823   0.897  -2.003  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.396  -1.430  -2.139  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.134  -1.202  -1.623  1.00  0.00           H  
HETATM   56  H25 UNL     1       5.246  -2.771  -0.402  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.057  -1.989   1.729  1.00  0.00           H  
HETATM   58  H27 UNL     1       6.254  -0.704   1.477  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   31
CONECT    4    5   11   11
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8
CONECT    8    9    9
CONECT    9   10
CONECT   10   37   38
CONECT   11   12
CONECT   12   13   13   31
CONECT   13   14   20
CONECT   14   15   15   15
CONECT   15   16
CONECT   16   17   18   19
CONECT   17   39   40   41
CONECT   18   42   43   44
CONECT   19   45
CONECT   20   21   21
CONECT   21   22   46
CONECT   22   23   31   31
CONECT   23   24
CONECT   24   25   47   48
CONECT   25   26   30   49
CONECT   26   27   50   51
CONECT   27   28   52   53
CONECT   28   29   54   55
CONECT   29   30   56
CONECT   30   57   58
END

HMDB0247670
     RDKit          3D
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-...
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2231    2.7775   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    2.4327    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    1.6315    0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    2.0095    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    3.2925    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    3.3807    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    4.6117   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276    5.3744   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    4.5521    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    5.1057    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    0.8285    0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.2176    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -1.5761    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -2.0184    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -2.4042    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492   -2.8873    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -2.2100   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980   -4.3923   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -2.4825    1.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -2.3919    0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.9780    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -0.6247    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.1817    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -1.0795    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -0.3109    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    0.5052   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    0.3574   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.0927   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -1.9429   -0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -1.2211    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    0.2575    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.7999   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    2.0003   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.7443   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    3.3157    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    1.8100    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    5.4667    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    5.1989   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807   -1.1708   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -2.7994   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6437   -2.1435   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168   -4.8742    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -4.7143   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -4.7411   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.5876    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -2.6477    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -1.6387    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -1.8083   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    0.3663    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    1.5685   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    0.1338   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193    0.8144   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    0.8971   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -1.4300   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -1.2022   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -2.7705   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -1.9890    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -0.7036    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 22 31  2  0
 31  3  1  0
  9  5  1  0
 31 12  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
 10 37  1  0
 10 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇N₇O₃

Average Molecular Weight

425.493

Monoisotopic Molecular Weight

425.217537757

IUPAC Name

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(piperidin-3-yl)methoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

Traditional Name

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

CAS Registry Number

Not Available

SMILES

CCN1C(=NC2=C1C(OCC1CCCNC1)=CN=C2C#CC(C)(C)O)C1=NON=C1N

InChI Identifier

InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)

InChI Key

KGPGFQWBCSZGEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Imidazo-[4,5-c]pyridines

Direct Parent

Imidazo-[4,5-c]pyridines

Alternative Parents

Substituents

Imidazo-[4,5-c]pyridine
Alkyl aryl ether
N-substituted imidazole
Piperidine
Pyridine
Ynone
Imidolactam
Heteroaromatic compound
Tertiary alcohol
Azole
Oxadiazole
Furazan
Imidazole
Azacycle
Secondary amine
Secondary aliphatic amine
Ether
Organopnictogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Amine
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.25	ALOGPS
logP	1.17	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.27	ChemAxon
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	137.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	125.04 m³·mol⁻¹	ChemAxon
Polarizability	46.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.358	30932474
DeepCCS	[M-H]-	187.0	30932474
DeepCCS	[M-2H]-	220.9	30932474
DeepCCS	[M+Na]+	196.072	30932474
AllCCS	[M+H]+	200.3	32859911
AllCCS	[M+H-H2O]+	198.1	32859911
AllCCS	[M+NH4]+	202.4	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	197.0	32859911
AllCCS	[M+Na-2H]-	197.4	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol	CCN1C(=NC2=C1C(OCC1CCCNC1)=CN=C2C#CC(C)(C)O)C1=NON=C1N	3902.2	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol	CCN1C(=NC2=C1C(OCC1CCCNC1)=CN=C2C#CC(C)(C)O)C1=NON=C1N	3501.0	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol	CCN1C(=NC2=C1C(OCC1CCCNC1)=CN=C2C#CC(C)(C)O)C1=NON=C1N	3776.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCNC3)=C21	3567.4	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCNC3)=C21	3620.4	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCNC3)=C21	5512.0	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3623.1	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3492.2	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	5739.6	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCNC3)=C21	3508.2	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCNC3)=C21	3709.2	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCNC3)=C21	5212.8	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #4	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3657.6	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #4	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3570.5	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TMS,isomer #4	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	5639.3	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCNC3)=C21	3554.3	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCNC3)=C21	3692.5	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCNC3)=C21	4837.8	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3669.4	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3562.2	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	5320.1	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3613.1	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3701.6	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	4997.3	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,4TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3666.5	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,4TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	3681.7	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,4TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C)C3)=C21	4696.7	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCNC3)=C21	3862.5	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCNC3)=C21	3952.2	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCNC3)=C21	5430.4	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	3969.6	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	3852.9	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	5688.8	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCNC3)=C21	3845.5	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCNC3)=C21	4030.4	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCNC3)=C21	5153.8	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #4	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	3982.8	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #4	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	3931.4	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,2TBDMS,isomer #4	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	5652.7	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCNC3)=C21	4012.5	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCNC3)=C21	4167.4	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCNC3)=C21	4826.0	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TBDMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	4140.0	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TBDMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	4089.3	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TBDMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	5318.7	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TBDMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	4115.9	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TBDMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	4203.9	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,3TBDMS,isomer #3	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	5038.1	Standard polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,4TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	4271.0	Semi standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,4TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	4320.5	Standard non polar	33892256
(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol,4TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)N=CC(OCC3CCCN([Si](C)(C)C(C)(C)C)C3)=C21	4815.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r01-5009400000-f264885299ec4a5fb538	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol 10V, Positive-QTOF	splash10-056r-0000900000-7e433c5c54e142ee15ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol 20V, Positive-QTOF	splash10-004i-0002900000-c6b4745fa748b2fa8b00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol 40V, Positive-QTOF	splash10-0a4i-9015000000-c630725290830fb5295d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol 10V, Negative-QTOF	splash10-00di-1000900000-22b1ce818837c0d83aa4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol 20V, Negative-QTOF	splash10-006t-0019300000-d5dd0848fbdf0b24d815	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol 40V, Negative-QTOF	splash10-06r2-1389000000-9d8abb9c51fa59d4485f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13177038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16048642

PDB ID

Not Available

ChEBI ID

91396

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol (HMDB0247670)

MOL for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

3D MOL for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

3D SDF for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

3D-SDF for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

PDB for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

3D PDB for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

SMILES for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

INCHI for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

Structure for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

3D Structure for HMDB0247670 ((S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra