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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:01:29 UTC

Update Date

2021-09-26 22:51:05 UTC

HMDB ID

HMDB0243797

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(5-Isoquinolinesulfonyl)-2-methylpiperazine

Description

1-(5-Isoquinolinesulfonyl)-2-methylpiperazine, also known as H-7 or H 7, belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Based on a literature review a significant number of articles have been published on 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(5-isoquinolinesulfonyl)-2-methylpiperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 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

HMDB0243797
     RDKit          3D
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine
 37 39  0  0  0  0  0  0  0  0999 V2000
   -2.9574    1.9823   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.5727   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.3555   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -0.0503    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.5133    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.3094    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    0.5354   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.3371   -0.8415 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3110   -0.1822   -2.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.7930   -0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.1120    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    1.1003    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    1.4143    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.7629    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.2230    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -0.9017    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -1.8656   -0.6463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -2.1855   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.5466   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -0.5529   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    2.2374   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    2.6920   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    2.0258   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.2676   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -1.4215   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -0.0804   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -0.4489    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.3905    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -1.5855    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.2677    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.2596    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    1.6330    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    2.1892    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    0.9860    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   -0.6142    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -2.9658   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -1.7987   -1.6656 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  2  1  0
 20 11  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
M  END


  Mrv1652312161600442D          

 20 22  0  0  0  0            999 V2000
   -1.0717    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  4  1  0  0  0  0
  9  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  6  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7  8  2  0  0  0  0
 10 13  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
 13 17  1  0  0  0  0
 17 14  1  0  0  0  0
 17 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243797

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CNCCN1S(=O)(=O)C1=C2C=CN=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3

> <INCHI_KEY>
BDVFVCGFMNCYPV-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O2S

> <MOLECULAR_WEIGHT>
291.37

> <EXACT_MASS>
291.104147973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.849682832801697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.6790797129999995

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.32839217370959

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
77.47680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-methylpiperazin-1-ylsulfonyl)isoquinoline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243797
     RDKit          3D
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine
 37 39  0  0  0  0  0  0  0  0999 V2000
   -2.9574    1.9823   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.5727   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.3555   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -0.0503    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.5133    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.3094    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    0.5354   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.3371   -0.8415 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3110   -0.1822   -2.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.7930   -0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.1120    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    1.1003    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    1.4143    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.7629    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.2230    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -0.9017    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -1.8656   -0.6463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -2.1855   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.5466   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -0.5529   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    2.2374   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    2.6920   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    2.0258   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.2676   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -1.4215   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -0.0804   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -0.4489    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.3905    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -1.5855    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.2677    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.2596    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    1.6330    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    2.1892    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    0.9860    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   -0.6142    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -2.9658   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -1.7987   -1.6656 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  2  1  0
 20 11  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
M  END

HEADER    PROTEIN                                 16-DEC-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-DEC-16         0                                  
HETATM    1  C   UNK     0      -2.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.000   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.000   3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.207   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.873   0.000   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       0.667   0.000   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      -0.667  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.000  -3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.667  -1.540   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.667  -4.620   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.000  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334  -1.540   0.000  0.00  0.00           C+0
CONECT    1    9    4                                                       
CONECT    2    9    3                                                       
CONECT    3    2    5                                                       
CONECT    4    1    6    5                                                  
CONECT    5    3    4   10                                                  
CONECT    6    4    8                                                       
CONECT    7   10    8                                                       
CONECT    8    6    7                                                       
CONECT    9    1    2                                                       
CONECT   10    5    7   13                                                  
CONECT   11   13                                                            
CONECT   12   13                                                            
CONECT   13   10   11   12   17                                             
CONECT   14   17   15                                                       
CONECT   15   14   18                                                       
CONECT   16   18   19                                                       
CONECT   17   13   14   19                                                  
CONECT   18   15   16                                                       
CONECT   19   17   16   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0243797
HETATM    1  C1  UNL     1      -2.957   1.982  -1.476  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.373   0.573  -1.365  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.535  -0.355  -1.131  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.027  -0.050   0.222  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.996  -0.513   1.124  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.745   0.309   0.954  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.361   0.535  -0.387  1.00  0.00           N  
HETATM    8  S1  UNL     1       0.052  -0.337  -0.841  1.00  0.00           S  
HETATM    9  O1  UNL     1       0.311  -0.182  -2.328  1.00  0.00           O  
HETATM   10  O2  UNL     1      -0.246  -1.793  -0.604  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.444   0.112   0.091  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.391   1.100   1.052  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.546   1.414   1.754  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.733   0.763   1.510  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.797  -0.223   0.556  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.990  -0.902   0.289  1.00  0.00           C  
HETATM   17  N3  UNL     1       5.041  -1.866  -0.646  1.00  0.00           N  
HETATM   18  C12 UNL     1       3.933  -2.185  -1.337  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.733  -1.547  -1.112  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.650  -0.553  -0.159  1.00  0.00           C  
HETATM   21  H1  UNL     1      -3.070   2.237  -2.562  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.244   2.692  -0.979  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.919   2.026  -0.935  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.925   0.268  -2.352  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.281  -1.422  -1.234  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.361  -0.080  -1.815  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.949  -0.449   0.408  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.348  -0.391   2.170  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.756  -1.586   0.977  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.937  -0.268   1.466  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.851   1.260   1.526  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.494   1.633   1.272  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.491   2.189   2.503  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.651   0.986   2.042  1.00  0.00           H  
HETATM   35  H15 UNL     1       5.867  -0.614   0.870  1.00  0.00           H  
HETATM   36  H16 UNL     1       3.931  -2.966  -2.109  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.827  -1.799  -1.666  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    7   24
CONECT    3    4   25   26
CONECT    4    5   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   12   20
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   34
CONECT   15   16   16   20
CONECT   16   17   35
CONECT   17   18   18
CONECT   18   19   36
CONECT   19   20   20   37
END

HMDB0243797
     RDKit          3D
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine
 37 39  0  0  0  0  0  0  0  0999 V2000
   -2.9574    1.9823   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.5727   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.3555   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -0.0503    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.5133    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.3094    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    0.5354   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.3371   -0.8415 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3110   -0.1822   -2.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -1.7930   -0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.1120    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    1.1003    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    1.4143    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.7629    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.2230    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -0.9017    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -1.8656   -0.6463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -2.1855   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.5466   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -0.5529   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    2.2374   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    2.6920   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    2.0258   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.2676   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -1.4215   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -0.0804   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -0.4489    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.3905    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -1.5855    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.2677    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.2596    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    1.6330    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    2.1892    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    0.9860    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   -0.6142    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -2.9658   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -1.7987   -1.6656 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  2  1  0
 20 11  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine	ChEBI
1-(5-Isoquinolinylsulphonyl)-2-methylpiperazine	Generator
1-(5-Isoquinolinesulphonyl)-2-methylpiperazine	Generator
5-(2-Methylpiperazine-1-sulphonyl)isoquinoline	HMDB
H-7	HMDB
H 7	HMDB
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine	ChEBI

Chemical Formula

C₁₄H₁₇N₃O₂S

Average Molecular Weight

291.37

Monoisotopic Molecular Weight

291.104147973

IUPAC Name

5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline

Traditional Name

5-(2-methylpiperazin-1-ylsulfonyl)isoquinoline

CAS Registry Number

Not Available

SMILES

CC1CNCCN1S(=O)(=O)C1=C2C=CN=CC2=CC=C1

InChI Identifier

InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3

InChI Key

BDVFVCGFMNCYPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Not Available

Direct Parent

Isoquinolines and derivatives

Alternative Parents

Substituents

Isoquinoline
1,4-diazinane
Piperazine
Pyridine
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Secondary amine
Secondary aliphatic amine
Azacycle
Amine
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinolines (CHEBI:43385 )
N-sulfonylpiperazine (CHEBI:43385 )

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	0.27	ALOGPS
logP	0.68	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	7.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	77.48 m³·mol⁻¹	ChemAxon
Polarizability	29.85 Å³	ChemAxon
Number of Rings	3	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]+	162.668	30932474
DeepCCS	[M-H]-	160.31	30932474
DeepCCS	[M-2H]-	193.196	30932474
DeepCCS	[M+Na]+	168.761	30932474
AllCCS	[M+H]+	167.2	32859911
AllCCS	[M+H-H2O]+	163.6	32859911
AllCCS	[M+NH4]+	170.5	32859911
AllCCS	[M+Na]+	171.4	32859911
AllCCS	[M-H]-	166.5	32859911
AllCCS	[M+Na-2H]-	166.4	32859911
AllCCS	[M+HCOO]-	166.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.9018 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	659.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	242.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	85.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	307.9 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	292.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	483.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	596.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.3 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	855.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	563.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	548.7 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	176.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine	CC1CNCCN1S(=O)(=O)C1=C2C=CN=CC2=CC=C1	3858.6	Standard polar	33892256
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine	CC1CNCCN1S(=O)(=O)C1=C2C=CN=CC2=CC=C1	2754.2	Standard non polar	33892256
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine	CC1CNCCN1S(=O)(=O)C1=C2C=CN=CC2=CC=C1	2648.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine,1TMS,isomer #1	CC1CN([Si](C)(C)C)CCN1S(=O)(=O)C1=CC=CC2=CN=CC=C12	2684.4	Semi standard non polar	33892256
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine,1TMS,isomer #1	CC1CN([Si](C)(C)C)CCN1S(=O)(=O)C1=CC=CC2=CN=CC=C12	2588.8	Standard non polar	33892256
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine,1TMS,isomer #1	CC1CN([Si](C)(C)C)CCN1S(=O)(=O)C1=CC=CC2=CN=CC=C12	3599.3	Standard polar	33892256
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine,1TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)CCN1S(=O)(=O)C1=CC=CC2=CN=CC=C12	2936.2	Semi standard non polar	33892256
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine,1TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)CCN1S(=O)(=O)C1=CC=CC2=CN=CC=C12	2840.1	Standard non polar	33892256
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine,1TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)CCN1S(=O)(=O)C1=CC=CC2=CN=CC=C12	3755.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9110000000-aa38afafd5d420ee2192	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine LC-ESI-qTof , Positive-QTOF	splash10-0002-3920000000-3126795eb30ba1378563	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine , positive-QTOF	splash10-0002-3920000000-3126795eb30ba1378563	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 10V, Positive-QTOF	splash10-0006-0090000000-e003c1807a559e644ed3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 20V, Positive-QTOF	splash10-0006-1290000000-0370d6a0ea265cf84b31	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 40V, Positive-QTOF	splash10-05ai-9530000000-21eabaee81b0f2f77d97	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 10V, Negative-QTOF	splash10-0006-0090000000-4116bbbd62496a529df6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 20V, Negative-QTOF	splash10-0006-0490000000-d0c71e1d2b3d94d37944	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 40V, Negative-QTOF	splash10-0006-2910000000-008e4ea3e602e5c15ff8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 10V, Positive-QTOF	splash10-0006-0090000000-4c4899575e34c67193cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 20V, Positive-QTOF	splash10-0006-4390000000-69cdcb9d2a34e9976945	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 40V, Positive-QTOF	splash10-057i-9600000000-7727d9fdc89a75cebe09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 10V, Negative-QTOF	splash10-0006-0090000000-04a0fb509982b85482ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 20V, Negative-QTOF	splash10-002f-3890000000-dbd2cde616dda1ad4e99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 40V, Negative-QTOF	splash10-03fr-7950000000-0c5debe2fbcfc8328e36	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

DB07996

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3542

PDB ID

Not Available

ChEBI ID

43385

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-(5-Isoquinolinesulfonyl)-2-methylpiperazine (HMDB0243797)

MOL for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

3D MOL for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

3D SDF for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

3D-SDF for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

PDB for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

3D PDB for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

SMILES for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

INCHI for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

Structure for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

3D Structure for HMDB0243797 (1-(5-Isoquinolinesulfonyl)-2-methylpiperazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra