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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:43:01 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0257056

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quinpirole

Description

5-propyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on 5-propyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinpirole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinpirole 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

HMDB0257056
     RDKit          3D
QUINPIROLE
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.7119    0.6100    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    0.1476   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.3052   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -0.4479    0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -1.8711    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -2.3431   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.9792   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.4848   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.1762   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    0.9269    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    1.3498    0.6882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424    2.3620    1.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.6209    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.7195    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    1.4682    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -0.0243    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.3373    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.3199    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.7367    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.8705   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.8293   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.0922   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.3811   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -2.2646    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -2.3371    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.4713   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -2.0066   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.4923   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.2500   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.0286   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -1.0682   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.0888   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    0.9589    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    3.4144    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    1.9599   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    1.9114    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.4815    1.2489 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16  8  1  0
 14 10  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
M  END


  Mrv1533004261507222D          

 16 18  0  0  0  0            999 V2000
    4.7812   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257056

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1CCCC2CC3=C(CC12)C=NN3

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)

> <INCHI_KEY>
FTSUPYGMFAPCFZ-UHFFFAOYSA-N

> <FORMULA>
C13H21N3

> <MOLECULAR_WEIGHT>
219.332

> <EXACT_MASS>
219.173547688

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.266969261092285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-propyl-1H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.0311446430000006

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.385346567041928

> <JCHEM_PKA_STRONGEST_BASIC>
9.91623442559051

> <JCHEM_POLAR_SURFACE_AREA>
31.92

> <JCHEM_REFRACTIVITY>
67.26899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-propyl-1H,4H,4aH,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257056
     RDKit          3D
QUINPIROLE
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.7119    0.6100    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    0.1476   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.3052   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -0.4479    0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -1.8711    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -2.3431   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.9792   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.4848   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.1762   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    0.9269    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    1.3498    0.6882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424    2.3620    1.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.6209    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.7195    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    1.4682    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -0.0243    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.3373    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.3199    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.7367    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.8705   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.8293   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.0922   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.3811   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -2.2646    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -2.3371    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.4713   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -2.0066   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.4923   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.2500   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.0286   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -1.0682   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.0888   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    0.9589    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    3.4144    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    1.9599   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    1.9114    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.4815    1.2489 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16  8  1  0
 14 10  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       8.925  -2.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591  -0.237   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.591   1.303   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0257056
HETATM    1  C1  UNL     1       3.712   0.610   1.055  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.341   0.148  -0.338  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.860   0.305  -0.559  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.056  -0.448   0.357  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.141  -1.871   0.191  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.488  -2.343  -1.097  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.959  -1.979  -1.058  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.085  -0.485  -0.846  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.538  -0.176  -0.709  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.842   0.927   0.233  1.00  0.00           C  
HETATM   11  N2  UNL     1      -4.013   1.350   0.688  1.00  0.00           N  
HETATM   12  N3  UNL     1      -3.842   2.362   1.513  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.523   2.621   1.611  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.882   1.720   0.806  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.465   1.468   0.472  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.314  -0.024   0.338  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.753   0.337   1.298  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.986   0.320   1.822  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.688   1.737   1.009  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.716  -0.870  -0.561  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.856   0.829  -1.047  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.639   0.092  -1.623  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.635   1.381  -0.405  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.157  -2.265   0.250  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.561  -2.337   1.015  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.536  -3.471  -1.049  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.021  -2.007  -1.987  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.429  -2.492  -0.193  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.519  -2.250  -1.958  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.721   0.029  -1.783  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.112  -1.068  -0.344  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.016   0.089  -1.694  1.00  0.00           H  
HETATM   33  H17 UNL     1      -4.950   0.959   0.448  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.072   3.414   2.229  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.307   1.960  -0.534  1.00  0.00           H  
HETATM   36  H20 UNL     1       0.240   1.911   1.201  1.00  0.00           H  
HETATM   37  H21 UNL     1      -0.797  -0.482   1.249  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   16
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   16   30
CONECT    9   10   31   32
CONECT   10   11   14   14
CONECT   11   12   33
CONECT   12   13   13
CONECT   13   14   34
CONECT   14   15
CONECT   15   16   35   36
CONECT   16   37
END

HMDB0257056
     RDKit          3D
QUINPIROLE
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.7119    0.6100    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    0.1476   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.3052   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -0.4479    0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -1.8711    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -2.3431   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.9792   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.4848   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.1762   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    0.9269    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    1.3498    0.6882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424    2.3620    1.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.6209    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.7195    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    1.4682    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -0.0243    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.3373    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.3199    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.7367    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.8705   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.8293   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.0922   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.3811   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -2.2646    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -2.3371    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.4713   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -2.0066   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.4923   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.2500   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.0286   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -1.0682   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.0888   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    0.9589    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    3.4144    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    1.9599   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    1.9114    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.4815    1.2489 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16  8  1  0
 14 10  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₁N₃

Average Molecular Weight

219.332

Monoisotopic Molecular Weight

219.173547688

IUPAC Name

5-propyl-1H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole

Traditional Name

5-propyl-1H,4H,4aH,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole

CAS Registry Number

Not Available

SMILES

CCCN1CCCC2CC3=C(CC12)C=NN3

InChI Identifier

InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)

InChI Key

FTSUPYGMFAPCFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Piperidine
Heteroaromatic compound
Pyrazole
Azole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.42	ALOGPS
logP	2.03	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	9.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	31.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.27 m³·mol⁻¹	ChemAxon
Polarizability	26.27 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-2H]-	184.199	30932474
DeepCCS	[M+Na]+	159.419	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	149.3	32859911
AllCCS	[M+NH4]+	156.8	32859911
AllCCS	[M+Na]+	157.9	32859911
AllCCS	[M-H]-	159.5	32859911
AllCCS	[M+Na-2H]-	159.7	32859911
AllCCS	[M+HCOO]-	160.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
QUINPIROLE	CCCN1CCCC2CC3=C(CC12)C=NN3	3199.1	Standard polar	33892256
QUINPIROLE	CCCN1CCCC2CC3=C(CC12)C=NN3	2068.4	Standard non polar	33892256
QUINPIROLE	CCCN1CCCC2CC3=C(CC12)C=NN3	2052.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
QUINPIROLE,1TMS,isomer #1	CCCN1CCCC2CC3=C(C=NN3[Si](C)(C)C)CC21	2051.7	Semi standard non polar	33892256
QUINPIROLE,1TMS,isomer #1	CCCN1CCCC2CC3=C(C=NN3[Si](C)(C)C)CC21	2114.4	Standard non polar	33892256
QUINPIROLE,1TMS,isomer #1	CCCN1CCCC2CC3=C(C=NN3[Si](C)(C)C)CC21	2868.2	Standard polar	33892256
QUINPIROLE,1TBDMS,isomer #1	CCCN1CCCC2CC3=C(C=NN3[Si](C)(C)C(C)(C)C)CC21	2255.1	Semi standard non polar	33892256
QUINPIROLE,1TBDMS,isomer #1	CCCN1CCCC2CC3=C(C=NN3[Si](C)(C)C(C)(C)C)CC21	2343.5	Standard non polar	33892256
QUINPIROLE,1TBDMS,isomer #1	CCCN1CCCC2CC3=C(C=NN3[Si](C)(C)C(C)(C)C)CC21	2942.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quinpirole GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-2900000000-5b4ab078d45f74cd3401	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinpirole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

1219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1257

PDB ID

Not Available

ChEBI ID

91928

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 Quinpirole (HMDB0257056)

MOL for HMDB0257056 (Quinpirole)

3D MOL for HMDB0257056 (Quinpirole)

3D SDF for HMDB0257056 (Quinpirole)

3D-SDF for HMDB0257056 (Quinpirole)

PDB for HMDB0257056 (Quinpirole)

3D PDB for HMDB0257056 (Quinpirole)

SMILES for HMDB0257056 (Quinpirole)

INCHI for HMDB0257056 (Quinpirole)

Structure for HMDB0257056 (Quinpirole)

3D Structure for HMDB0257056 (Quinpirole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra