Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:43:12 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0257059

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quipazine

Description

2-(piperazin-1-yl)quinoline belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review a significant number of articles have been published on 2-(piperazin-1-yl)quinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quipazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quipazine 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

HMDB0257059
     RDKit          3D
quipazine
 31 33  0  0  0  0  0  0  0  0999 V2000
   -4.9592    0.1228    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    1.3550   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.5602   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.5260   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.7196   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -0.2760    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.0755   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    1.1735   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    1.5021    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.3578    0.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.8411   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.2030    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -1.4819    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -1.7100    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -0.6777    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -0.8963    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -0.0614    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    2.1681   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    2.5282   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.2152   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.9853   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    2.1211   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    2.1310    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.5022    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.7388   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.6508    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -1.3656    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -2.1236   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -2.2900    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -2.6931    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -1.8833    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
 15  4  1  0
 12  7  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
M  END


  Mrv1652309112119432D          

 16 18  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    1.4289    0.0000    0.0000 N   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
    0.7145   -1.2375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257059

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN(CCN1)C1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2

> <INCHI_KEY>
XRXDAJYKGWNHTQ-UHFFFAOYSA-N

> <FORMULA>
C13H15N3

> <MOLECULAR_WEIGHT>
213.284

> <EXACT_MASS>
213.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.217293038510437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(piperazin-1-yl)quinoline

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.297473501666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.794636464925652

> <JCHEM_POLAR_SURFACE_AREA>
28.16

> <JCHEM_REFRACTIVITY>
65.47680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quipazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257059
     RDKit          3D
quipazine
 31 33  0  0  0  0  0  0  0  0999 V2000
   -4.9592    0.1228    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    1.3550   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.5602   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.5260   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.7196   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -0.2760    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.0755   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    1.1735   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    1.5021    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.3578    0.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.8411   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.2030    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -1.4819    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -1.7100    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -0.6777    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -0.8963    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -0.0614    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    2.1681   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    2.5282   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.2152   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.9853   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    2.1211   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    2.1310    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.5022    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.7388   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.6508    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -1.3656    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -2.1236   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -2.2900    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -2.6931    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -1.8833    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
 15  4  1  0
 12  7  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    7                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0257059
HETATM    1  C1  UNL     1      -4.959   0.123   0.160  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.447   1.355  -0.228  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.078   1.560  -0.355  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.182   0.526  -0.094  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.858   0.720  -0.215  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.034  -0.276   0.034  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.436  -0.075  -0.093  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.012   1.174  -0.488  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.293   1.502   0.235  1.00  0.00           C  
HETATM   10  N3  UNL     1       4.033   0.358   0.655  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.755  -0.841  -0.081  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.300  -1.203   0.197  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.500  -1.482   0.415  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.858  -1.710   0.549  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.725  -0.678   0.287  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.081  -0.896   0.417  1.00  0.00           C  
HETATM   17  H1  UNL     1      -6.020  -0.061   0.265  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.130   2.168  -0.434  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.710   2.528  -0.658  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.217   1.215  -1.588  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.281   1.985  -0.289  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.943   2.121  -0.419  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.052   2.131   1.139  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.060   0.502   0.653  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.932  -0.739  -1.170  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.380  -1.651   0.345  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.239  -1.366   1.298  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.005  -2.124  -0.335  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.209  -2.290   0.619  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.201  -2.693   0.855  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.431  -1.883   0.725  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4    4   19
CONECT    4    5   15
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8   12
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   11   24
CONECT   11   12   25   26
CONECT   12   27   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16
CONECT   16   31
END

HMDB0257059
     RDKit          3D
quipazine
 31 33  0  0  0  0  0  0  0  0999 V2000
   -4.9592    0.1228    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    1.3550   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.5602   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.5260   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.7196   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -0.2760    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.0755   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    1.1735   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    1.5021    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.3578    0.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.8411   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.2030    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -1.4819    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -1.7100    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -0.6777    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -0.8963    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -0.0614    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    2.1681   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    2.5282   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.2152   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.9853   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    2.1211   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    2.1310    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.5022    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.7388   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.6508    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -1.3656    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -2.1236   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -2.2900    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -2.6931    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -1.8833    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
 15  4  1  0
 12  7  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1-Piperazinyl)quinoline	MeSH
Quipazine hydrochloride	MeSH
Quipazine maleate	MeSH
Quipazine maleate (1:1)	MeSH

Chemical Formula

C₁₃H₁₅N₃

Average Molecular Weight

213.284

Monoisotopic Molecular Weight

213.126597495

IUPAC Name

2-(piperazin-1-yl)quinoline

Traditional Name

quipazine

CAS Registry Number

Not Available

SMILES

C1CN(CCN1)C1=NC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2

InChI Key

XRXDAJYKGWNHTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

Pyridinylpiperazine
N-arylpiperazine
Aminoquinoline
Quinoline
Dialkylarylamine
Aminopyridine
Pyridine
Imidolactam
Benzenoid
Heteroaromatic compound
Secondary aliphatic amine
Azacycle
Secondary amine
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen 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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.2	ALOGPS
logP	2.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.48 m³·mol⁻¹	ChemAxon
Polarizability	24.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.812	30932474
DeepCCS	[M-H]-	146.454	30932474
DeepCCS	[M-2H]-	180.05	30932474
DeepCCS	[M+Na]+	154.981	30932474
AllCCS	[M+H]+	148.9	32859911
AllCCS	[M+H-H2O]+	144.7	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	154.0	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
quipazine	C1CN(CCN1)C1=NC2=CC=CC=C2C=C1	2845.5	Standard polar	33892256
quipazine	C1CN(CCN1)C1=NC2=CC=CC=C2C=C1	2026.1	Standard non polar	33892256
quipazine	C1CN(CCN1)C1=NC2=CC=CC=C2C=C1	2171.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
quipazine,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=C3C=CC=CC3=N2)CC1	2247.1	Semi standard non polar	33892256
quipazine,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=C3C=CC=CC3=N2)CC1	2370.0	Standard non polar	33892256
quipazine,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=C3C=CC=CC3=N2)CC1	2987.8	Standard polar	33892256
quipazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C3C=CC=CC3=N2)CC1	2491.8	Semi standard non polar	33892256
quipazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C3C=CC=CC3=N2)CC1	2583.5	Standard non polar	33892256
quipazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C3C=CC=CC3=N2)CC1	3169.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quipazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000m-2900000000-28128aa55cad69922056	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quipazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

4836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 Quipazine (HMDB0257059)

MOL for HMDB0257059 (Quipazine)

3D MOL for HMDB0257059 (Quipazine)

3D SDF for HMDB0257059 (Quipazine)

3D-SDF for HMDB0257059 (Quipazine)

PDB for HMDB0257059 (Quipazine)

3D PDB for HMDB0257059 (Quipazine)

SMILES for HMDB0257059 (Quipazine)

INCHI for HMDB0257059 (Quipazine)

Structure for HMDB0257059 (Quipazine)

3D Structure for HMDB0257059 (Quipazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra