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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:40:12 UTC

Update Date

2021-09-26 23:07:16 UTC

HMDB ID

HMDB0253809

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate

Description

4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate 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 4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-4-(2-(n-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate 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


  Mrv1652309112114402D          

 51 57  0  0  0  0            999 V2000
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M  END

HMDB0253809
     RDKit          3D
(S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl...
 86 92  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112114402D          

 51 57  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0253809

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C(CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC2=C1C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3

> <INCHI_KEY>
RJVLFQBBRSMWHX-UHFFFAOYSA-N

> <FORMULA>
C38H35N5O6S2

> <MOLECULAR_WEIGHT>
721.85

> <EXACT_MASS>
721.202876215

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
71.49496364071469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.868786488333335

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.53996818315344

> <JCHEM_PKA_STRONGEST_BASIC>
3.836771941292001

> <JCHEM_POLAR_SURFACE_AREA>
130.07999999999998

> <JCHEM_REFRACTIVITY>
194.8399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253809
     RDKit          3D
(S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl...
 86 92  0  0  0  0  0  0  0  0999 V2000
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  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 18 63  1  0
 20 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 47 84  1  0
 49 85  1  0
 50 86  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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -4.001  10.010   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      -5.541  10.010   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.461  10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -8.002  13.860   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25    3   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39    2   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   42   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

COMPND    HMDB0253809
HETATM    1  C1  UNL     1      -1.899  -1.814   2.824  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.326  -1.903   1.541  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.639  -0.789   1.004  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.867  -0.889   1.304  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.657   0.216   0.778  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.221   0.022  -0.497  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.994   1.033  -1.046  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.245   2.228  -0.408  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.028   3.171  -1.030  1.00  0.00           O  
HETATM   10  S1  UNL     1       5.670   3.349  -0.765  1.00  0.00           S  
HETATM   11  O2  UNL     1       6.320   4.191  -1.851  1.00  0.00           O  
HETATM   12  O3  UNL     1       5.825   4.178   0.502  1.00  0.00           O  
HETATM   13  C8  UNL     1       6.563   1.881  -0.548  1.00  0.00           C  
HETATM   14  C9  UNL     1       7.172   1.646   0.685  1.00  0.00           C  
HETATM   15  C10 UNL     1       7.893   0.512   0.943  1.00  0.00           C  
HETATM   16  C11 UNL     1       8.044  -0.447  -0.017  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.436  -0.210  -1.244  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.567  -1.144  -2.243  1.00  0.00           C  
HETATM   19  N2  UNL     1       6.993  -0.945  -3.459  1.00  0.00           N  
HETATM   20  C14 UNL     1       6.282   0.174  -3.715  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.119   1.144  -2.748  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.710   0.918  -1.524  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.678   2.397   0.849  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.904   1.403   1.414  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.153   0.461   1.616  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.074   0.569   2.903  1.00  0.00           O  
HETATM   27  N3  UNL     1      -1.718   1.532   0.909  1.00  0.00           N  
HETATM   28  C20 UNL     1      -2.146   2.722   1.651  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.672   2.737   1.490  1.00  0.00           C  
HETATM   30  N4  UNL     1      -3.944   2.863   0.078  1.00  0.00           N  
HETATM   31  C22 UNL     1      -4.659   3.953  -0.416  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.817   5.128   0.282  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.538   6.209  -0.197  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.132   6.142  -1.416  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.007   4.980  -2.168  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.283   3.917  -1.665  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.432   1.827  -0.802  1.00  0.00           C  
HETATM   38  C29 UNL     1      -1.956   1.569  -0.507  1.00  0.00           C  
HETATM   39  S2  UNL     1      -2.076  -2.924   0.418  1.00  0.00           S  
HETATM   40  O5  UNL     1      -1.412  -2.745  -0.927  1.00  0.00           O  
HETATM   41  O6  UNL     1      -3.525  -2.449   0.324  1.00  0.00           O  
HETATM   42  C30 UNL     1      -2.105  -4.607   0.863  1.00  0.00           C  
HETATM   43  C31 UNL     1      -1.471  -5.046   2.010  1.00  0.00           C  
HETATM   44  C32 UNL     1      -1.531  -6.404   2.282  1.00  0.00           C  
HETATM   45  C33 UNL     1      -2.185  -7.300   1.463  1.00  0.00           C  
HETATM   46  C34 UNL     1      -2.797  -6.811   0.335  1.00  0.00           C  
HETATM   47  C35 UNL     1      -3.463  -7.664  -0.522  1.00  0.00           C  
HETATM   48  N5  UNL     1      -4.073  -7.217  -1.641  1.00  0.00           N  
HETATM   49  C36 UNL     1      -4.068  -5.918  -1.987  1.00  0.00           C  
HETATM   50  C37 UNL     1      -3.413  -5.035  -1.156  1.00  0.00           C  
HETATM   51  C38 UNL     1      -2.781  -5.456  -0.007  1.00  0.00           C  
HETATM   52  H1  UNL     1      -2.694  -0.994   2.853  1.00  0.00           H  
HETATM   53  H2  UNL     1      -2.547  -2.733   2.985  1.00  0.00           H  
HETATM   54  H3  UNL     1      -1.246  -1.631   3.672  1.00  0.00           H  
HETATM   55  H4  UNL     1      -0.715  -0.753  -0.071  1.00  0.00           H  
HETATM   56  H5  UNL     1       1.216  -1.840   0.858  1.00  0.00           H  
HETATM   57  H6  UNL     1       1.032  -0.942   2.398  1.00  0.00           H  
HETATM   58  H7  UNL     1       2.053  -0.898  -1.038  1.00  0.00           H  
HETATM   59  H8  UNL     1       3.391   0.824  -2.031  1.00  0.00           H  
HETATM   60  H9  UNL     1       7.089   2.365   1.489  1.00  0.00           H  
HETATM   61  H10 UNL     1       8.350   0.361   1.906  1.00  0.00           H  
HETATM   62  H11 UNL     1       8.597  -1.370   0.109  1.00  0.00           H  
HETATM   63  H12 UNL     1       8.138  -2.052  -2.055  1.00  0.00           H  
HETATM   64  H13 UNL     1       5.854   0.271  -4.699  1.00  0.00           H  
HETATM   65  H14 UNL     1       5.536   2.051  -2.961  1.00  0.00           H  
HETATM   66  H15 UNL     1       2.841   3.316   1.394  1.00  0.00           H  
HETATM   67  H16 UNL     1       1.452   1.537   2.409  1.00  0.00           H  
HETATM   68  H17 UNL     1      -1.842   2.685   2.711  1.00  0.00           H  
HETATM   69  H18 UNL     1      -1.685   3.591   1.132  1.00  0.00           H  
HETATM   70  H19 UNL     1      -4.150   3.472   2.131  1.00  0.00           H  
HETATM   71  H20 UNL     1      -4.014   1.684   1.753  1.00  0.00           H  
HETATM   72  H21 UNL     1      -4.360   5.248   1.264  1.00  0.00           H  
HETATM   73  H22 UNL     1      -5.629   7.107   0.393  1.00  0.00           H  
HETATM   74  H23 UNL     1      -6.710   6.979  -1.824  1.00  0.00           H  
HETATM   75  H24 UNL     1      -6.491   4.969  -3.125  1.00  0.00           H  
HETATM   76  H25 UNL     1      -5.225   3.043  -2.290  1.00  0.00           H  
HETATM   77  H26 UNL     1      -3.956   0.889  -0.557  1.00  0.00           H  
HETATM   78  H27 UNL     1      -3.559   2.031  -1.871  1.00  0.00           H  
HETATM   79  H28 UNL     1      -1.428   2.504  -0.872  1.00  0.00           H  
HETATM   80  H29 UNL     1      -1.534   0.757  -1.095  1.00  0.00           H  
HETATM   81  H30 UNL     1      -0.943  -4.358   2.655  1.00  0.00           H  
HETATM   82  H31 UNL     1      -1.044  -6.765   3.170  1.00  0.00           H  
HETATM   83  H32 UNL     1      -2.239  -8.358   1.664  1.00  0.00           H  
HETATM   84  H33 UNL     1      -3.474  -8.721  -0.254  1.00  0.00           H  
HETATM   85  H34 UNL     1      -4.578  -5.641  -2.897  1.00  0.00           H  
HETATM   86  H35 UNL     1      -3.380  -3.986  -1.395  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   39
CONECT    3    4   25   55
CONECT    4    5   56   57
CONECT    5    6    6   24
CONECT    6    7   58
CONECT    7    8    8   59
CONECT    8    9   23
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   14   22
CONECT   14   15   60
CONECT   15   16   16   61
CONECT   16   17   62
CONECT   17   18   18   22
CONECT   18   19   63
CONECT   19   20   20
CONECT   20   21   64
CONECT   21   22   22   65
CONECT   23   24   24   66
CONECT   24   67
CONECT   25   26   26   27
CONECT   27   28   38
CONECT   28   29   68   69
CONECT   29   30   70   71
CONECT   30   31   37
CONECT   31   32   32   36
CONECT   32   33   72
CONECT   33   34   34   73
CONECT   34   35   74
CONECT   35   36   36   75
CONECT   36   76
CONECT   37   38   77   78
CONECT   38   79   80
CONECT   39   40   40   41   41
CONECT   39   42
CONECT   42   43   43   51
CONECT   43   44   81
CONECT   44   45   45   82
CONECT   45   46   83
CONECT   46   47   47   51
CONECT   47   48   84
CONECT   48   49   49
CONECT   49   50   85
CONECT   50   51   51   86
END

HMDB0253809
     RDKit          3D
(S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl...
 86 92  0  0  0  0  0  0  0  0999 V2000
   -1.8993   -1.8142    2.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -1.9033    1.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.7890    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.8895    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    0.2160    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    0.0222   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    1.0330   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    2.2284   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    3.1715   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.3489   -0.7646 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.3199    4.1913   -1.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    4.1781    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    1.8805   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.6463    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932    0.5116    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -0.4467   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360   -0.2097   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -1.1435   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933   -0.9446   -3.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816    0.1740   -3.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186    1.1439   -2.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    0.9184   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.3973    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    1.4034    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    0.4613    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    0.5691    2.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.5325    0.9090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    2.7223    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    2.7366    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    2.8630    0.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    3.9530   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173    5.1282    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375    6.2085   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323    6.1420   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066    4.9799   -2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    3.9172   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    1.8266   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    1.5695   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -2.9242    0.4184 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4117   -2.7453   -0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -2.4492    0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -4.6072    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -5.0464    2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -6.4038    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -7.2999    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -6.8114    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -7.6640   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -7.2167   -1.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -5.9183   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -5.0346   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -5.4558   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -0.9939    2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -2.7327    2.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -1.6314    3.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.7528   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -1.8397    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -0.9423    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -0.8983   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.8239   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    2.3651    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3496    0.3607    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -1.3697    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1375   -2.0520   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    0.2705   -4.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    2.0512   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    3.3164    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    1.5374    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    2.6850    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    3.5913    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    3.4724    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    1.6841    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    5.2476    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    7.1071    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7096    6.9792   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    4.9686   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    3.0432   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.8894   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    2.0313   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    2.5036   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.7566   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -4.3578    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -6.7650    3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -8.3578    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5778   -5.6412   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonic acid	Generator
4-[2-(N-Methylisoquinoline-5-sulphonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulphonate	Generator
4-[2-(N-Methylisoquinoline-5-sulphonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulphonic acid	Generator
(S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonic acid	Generator
(S)-4-(2-(N-Methylisoquinoline-5-sulphonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulphonate	Generator
(S)-4-(2-(N-Methylisoquinoline-5-sulphonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulphonic acid	Generator

Chemical Formula

C₃₈H₃₅N₅O₆S₂

Average Molecular Weight

721.85

Monoisotopic Molecular Weight

721.202876215

IUPAC Name

4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate

Traditional Name

4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate

CAS Registry Number

Not Available

SMILES

CN(C(CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC2=C1C=CN=C2

InChI Identifier

InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3

InChI Key

RJVLFQBBRSMWHX-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

Phenylpiperazine
N-arylpiperazine
Alpha-amino acid or derivatives
Amphetamine or derivatives
Isoquinoline
Arylsulfonic acid or derivatives
Phenoxy compound
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Monocyclic benzene moiety
Pyridine
Organosulfonic acid amide
Organosulfonic acid ester
Benzenoid
Heteroaromatic compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Tertiary carboxylic acid amide
Amino acid or derivatives
Tertiary amine
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organosulfur compound
Hydrocarbon derivative
Amine
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)

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	3.62	ALOGPS
logP	4.87	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	16.54	ChemAxon
pKa (Strongest Basic)	3.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	130.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	194.84 m³·mol⁻¹	ChemAxon
Polarizability	71.49 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	246.823	30932474
DeepCCS	[M-H]-	244.764	30932474
DeepCCS	[M-2H]-	278.157	30932474
DeepCCS	[M+Na]+	252.563	30932474
AllCCS	[M+H]+	259.3	32859911
AllCCS	[M+H-H2O]+	258.8	32859911
AllCCS	[M+NH4]+	259.7	32859911
AllCCS	[M+Na]+	259.8	32859911
AllCCS	[M-H]-	231.5	32859911
AllCCS	[M+Na-2H]-	234.0	32859911
AllCCS	[M+HCOO]-	236.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate	CN(C(CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC2=C1C=CN=C2	8517.6	Standard polar	33892256
(S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate	CN(C(CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC2=C1C=CN=C2	5713.5	Standard non polar	33892256
(S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate	CN(C(CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC2=C1C=CN=C2	6581.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate 10V, Positive-QTOF	splash10-00di-0000000900-4b75f906283697188c50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate 20V, Positive-QTOF	splash10-0fl0-0323093600-8c6ab9553d5d7dae4b72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate 40V, Positive-QTOF	splash10-00o0-0914003000-738423e7faccc59f1987	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate 10V, Negative-QTOF	splash10-00di-0000000900-14c0675685f7d5fd3927	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate 20V, Negative-QTOF	splash10-00dl-0620185900-725f9df65abb07da4440	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate 40V, Negative-QTOF	splash10-004i-0903232100-bafc10d3fc8adefc323a	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

3706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3838

PDB ID

Not Available

ChEBI ID

91888

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-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate (HMDB0253809)

MOL for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

3D MOL for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

3D SDF for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

3D-SDF for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

PDB for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

3D PDB for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

SMILES for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

INCHI for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

Structure for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

3D Structure for HMDB0253809 ((S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra