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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:59:25 UTC

Update Date

2021-09-26 22:58:55 UTC

HMDB ID

HMDB0248566

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-

Description

1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-, also known as 2-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-4,4-dimethyl-(2H,4H)-isoquinoline-1,3-dione or AR C239, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3(2h,4h)-isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- 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


  Mrv1652309112103592D          

 30 33  0  0  0  0            999 V2000
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END

HMDB0248566
     RDKit          3D
1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-...
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.2391    2.6530   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    1.6553   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.4357    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    0.2464    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -0.9171    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -1.8896    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -1.6895    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -0.5169    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -0.3441    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.4811    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -1.3083   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -0.0367   -1.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.1514   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -0.5711   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -0.3121   -0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.7778   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.5209   -2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    1.0307   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    2.0867   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    2.3482   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    1.5192    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529    0.4672    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.2161    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -0.9326    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -2.2291    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -0.6950    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.1285    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.1002    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.0957   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.9219    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    2.9235   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    2.4146   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    3.5756   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    1.0239   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   -1.0659    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -2.8047    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -2.4716    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.5400    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -2.3928   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -1.5241   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -2.1508   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    1.2392   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -0.1336    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.6492   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.1890   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    2.7390   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4305    3.1820   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1765    1.6813    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183   -0.1793    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -2.4582    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -2.1592   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -3.0974    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -1.6382    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.1298    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896   -0.1342    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    1.9682   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.3399   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    1.7909    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    0.8659    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 12 29  1  0
 29 30  1  0
  8  3  1  0
 30  9  1  0
 27 15  1  0
 23 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
M  END


  Mrv1652309112103592D          

 30 33  0  0  0  0            999 V2000
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248566

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1N1CCN(CCN2C(=O)C3=CC=CC=C3C(C)(C)C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O3/c1-24(2)19-9-5-4-8-18(19)22(28)27(23(24)29)17-14-25-12-15-26(16-13-25)20-10-6-7-11-21(20)30-3/h4-11H,12-17H2,1-3H3

> <INCHI_KEY>
JFNKXGOEOQCXDM-UHFFFAOYSA-N

> <FORMULA>
C24H29N3O3

> <MOLECULAR_WEIGHT>
407.514

> <EXACT_MASS>
407.220891806

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.4543997997318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.595478110333333

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.778135356158018

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
118.36930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethylisoquinoline-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248566
     RDKit          3D
1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-...
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.2391    2.6530   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    1.6553   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.4357    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    0.2464    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -0.9171    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -1.8896    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -1.6895    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -0.5169    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -0.3441    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.4811    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -1.3083   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -0.0367   -1.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.1514   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -0.5711   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -0.3121   -0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.7778   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.5209   -2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    1.0307   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    2.0867   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    2.3482   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    1.5192    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529    0.4672    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.2161    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -0.9326    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -2.2291    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -0.6950    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.1285    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.1002    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.0957   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.9219    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    2.9235   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    2.4146   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    3.5756   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    1.0239   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   -1.0659    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -2.8047    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -2.4716    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.5400    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -2.3928   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -1.5241   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -2.1508   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    1.2392   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -0.1336    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.6492   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.1890   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    2.7390   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4305    3.1820   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1765    1.6813    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183   -0.1793    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -2.4582    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -2.1592   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -3.0974    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -1.6382    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.1298    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896   -0.1342    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    1.9682   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.3399   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    1.7909    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    0.8659    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 12 29  1  0
 29 30  1  0
  8  3  1  0
 30  9  1  0
 27 15  1  0
 23 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   30                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30    2                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0248566
HETATM    1  C1  UNL     1       6.239   2.653  -0.917  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.328   1.655  -0.554  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.714   0.436   0.007  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.066   0.246   0.193  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.551  -0.917   0.734  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.651  -1.890   1.085  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.307  -1.690   0.895  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.767  -0.517   0.346  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.389  -0.344   0.199  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.500  -1.481   0.067  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.602  -1.308  -1.160  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.025  -0.037  -1.308  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.286   0.151  -0.799  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.376  -0.571  -1.497  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.670  -0.312  -0.879  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.508   0.778  -1.294  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.082   1.521  -2.232  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.788   1.031  -0.678  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.568   2.087  -1.105  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.800   2.348  -0.533  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.223   1.519   0.479  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.453   0.467   0.910  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.224   0.216   0.330  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.462  -0.933   0.858  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.242  -2.229   0.793  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.124  -0.695   2.334  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.173  -1.128   0.173  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.462  -2.100   0.555  1.00  0.00           O  
HETATM   29  C23 UNL     1       1.821   1.096  -1.001  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.709   0.922   0.198  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.938   2.923  -0.103  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.810   2.415  -1.833  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.630   3.576  -1.134  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.794   1.024  -0.088  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.626  -1.066   0.881  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.036  -2.805   1.511  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.614  -2.472   1.190  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.812  -1.540   0.938  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.108  -2.393  -0.064  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.247  -1.524  -2.035  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.886  -2.151  -1.085  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.514   1.239  -0.826  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.299  -0.134   0.274  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.265  -1.649  -1.579  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.483  -0.189  -2.554  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.230   2.739  -1.904  1.00  0.00           H  
HETATM   47  H17 UNL     1      -7.430   3.182  -0.860  1.00  0.00           H  
HETATM   48  H18 UNL     1      -8.177   1.681   0.960  1.00  0.00           H  
HETATM   49  H19 UNL     1      -6.818  -0.179   1.722  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.754  -2.458   1.760  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.996  -2.159  -0.009  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.562  -3.097   0.552  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.019  -1.638   2.890  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.167  -0.130   2.440  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.990  -0.134   2.776  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.169   1.968  -0.819  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.459   1.340  -1.870  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.327   1.791   0.400  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.016   0.866   1.109  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9
CONECT    9   10   30
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   29
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   27
CONECT   16   17   17   18
CONECT   18   19   19   23
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24
CONECT   24   25   26   27
CONECT   25   50   51   52
CONECT   26   53   54   55
CONECT   27   28   28
CONECT   29   30   56   57
CONECT   30   58   59
END

HMDB0248566
     RDKit          3D
1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-...
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.2391    2.6530   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    1.6553   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.4357    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    0.2464    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -0.9171    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -1.8896    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -1.6895    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -0.5169    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -0.3441    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.4811    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -1.3083   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -0.0367   -1.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.1514   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -0.5711   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -0.3121   -0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.7778   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.5209   -2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    1.0307   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    2.0867   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    2.3482   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    1.5192    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529    0.4672    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.2161    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -0.9326    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -2.2291    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -0.6950    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.1285    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.1002    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.0957   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.9219    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    2.9235   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    2.4146   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    3.5756   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    1.0239   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   -1.0659    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -2.8047    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -2.4716    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.5400    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -2.3928   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -1.5241   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -2.1508   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    1.2392   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -0.1336    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.6492   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.1890   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    2.7390   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4305    3.1820   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1765    1.6813    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183   -0.1793    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -2.4582    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -2.1592   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -3.0974    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -1.6382    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.1298    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896   -0.1342    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    1.9682   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.3399   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    1.7909    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    0.8659    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
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  6 36  1  0
  7 37  1  0
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 29 57  1  0
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 30 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-(4-(2-Methoxyphenyl)piperazin-1-yl)ethyl)-4,4-dimethyl-(2H,4H)-isoquinoline-1,3-dione	HMDB
2-(2-(4-(O-Methoxyphenyl)piperazine-1-yl)ethyl)-4,4-dimethyl-1,3(2H,4H)isoquinolinedione	HMDB
AR C239	HMDB
AR-C 239	HMDB
AR-C239	HMDB
ARC-239	HMDB

Chemical Formula

C₂₄H₂₉N₃O₃

Average Molecular Weight

407.514

Monoisotopic Molecular Weight

407.220891806

IUPAC Name

2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Traditional Name

2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethylisoquinoline-1,3-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1N1CCN(CCN2C(=O)C3=CC=CC=C3C(C)(C)C2=O)CC1

InChI Identifier

InChI=1S/C24H29N3O3/c1-24(2)19-9-5-4-8-18(19)22(28)27(23(24)29)17-14-25-12-15-26(16-13-25)20-10-6-7-11-21(20)30-3/h4-11H,12-17H2,1-3H3

InChI Key

JFNKXGOEOQCXDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

1,3-isoquinolinedione
Phenylpiperazine
N-arylpiperazine
Isoquinolone
Tetrahydroisoquinoline
Aminophenyl ether
Methoxyaniline
Anisole
Phenoxy compound
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Methoxybenzene
N-alkylpiperazine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Ether
Amine
Organopnictogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
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	3.33	ALOGPS
logP	3.6	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	6.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.37 m³·mol⁻¹	ChemAxon
Polarizability	44.45 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.028	30932474
DeepCCS	[M-H]-	194.67	30932474
DeepCCS	[M-2H]-	228.71	30932474
DeepCCS	[M+Na]+	203.938	30932474
AllCCS	[M+H]+	199.3	32859911
AllCCS	[M+H-H2O]+	196.8	32859911
AllCCS	[M+NH4]+	201.6	32859911
AllCCS	[M+Na]+	202.2	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	200.9	32859911
AllCCS	[M+HCOO]-	201.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.9496 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1618.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	184.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	187.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	89.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	410.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	473.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	179.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	936.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	417.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1321.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	248.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	312.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-	COC1=CC=CC=C1N1CCN(CCN2C(=O)C3=CC=CC=C3C(C)(C)C2=O)CC1	4020.8	Standard polar	33892256
1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-	COC1=CC=CC=C1N1CCN(CCN2C(=O)C3=CC=CC=C3C(C)(C)C2=O)CC1	3156.4	Standard non polar	33892256
1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-	COC1=CC=CC=C1N1CCN(CCN2C(=O)C3=CC=CC=C3C(C)(C)C2=O)CC1	3475.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-0963000000-cd6c7fdb11e426f03d15	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- 10V, Positive-QTOF	splash10-0a4i-0000900000-c69227f1c756b4b00e10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- 20V, Positive-QTOF	splash10-0a4i-0253900000-7951506f494fc2e068f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- 40V, Positive-QTOF	splash10-014i-0693000000-d32afc9f642e6b192b7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- 10V, Negative-QTOF	splash10-0a4i-0000900000-854f8523b6b65684aafb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- 20V, Negative-QTOF	splash10-0pdi-0109800000-33ade38b5dabca3ad97b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- 40V, Negative-QTOF	splash10-0udr-0942400000-141042c943b73d2e4a3f	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

529812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

609483

PDB ID

Not Available

ChEBI ID

93630

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 1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl- (HMDB0248566)

MOL for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

3D MOL for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

3D SDF for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

3D-SDF for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

PDB for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

3D PDB for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

SMILES for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

INCHI for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

Structure for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

3D Structure for HMDB0248566 (1,3(2H,4H)-Isoquinolinedione, 2-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-4,4-dimethyl-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra