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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:41:15 UTC

Update Date

2021-09-26 23:00:52 UTC

HMDB ID

HMDB0249802

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Centperazine

Description

Centperazine, also known as compound 67-255, belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on Centperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Centperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Centperazine 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

HMDB0249802
     RDKit          3D
Centperazine
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.0203   -1.1687   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -0.0295    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.0507    0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.8809   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.6609   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.8722   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    0.4529   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.1557   -0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    0.7592    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -1.3218    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.1643    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.3137    0.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.6664    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.5832    1.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -1.2991   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -0.9053   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -2.0855    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -0.2301    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.9489    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.3134   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    1.6276   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    2.5012    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    2.1342   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    1.5315    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.3355   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.2737   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.2596    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    1.0392   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    1.7009    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -1.6798    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -2.1271   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -0.7616    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.1796    1.4040 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13  3  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
M  END

  Mrv1652309112108412D          

 14 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249802

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCC2CN(C)CCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O/c1-3-12-5-4-9-8-11(2)6-7-13(9)10(12)14/h9H,3-8H2,1-2H3

> <INCHI_KEY>
RJIZRWPAYCUABD-UHFFFAOYSA-N

> <FORMULA>
C10H19N3O

> <MOLECULAR_WEIGHT>
197.282

> <EXACT_MASS>
197.152812244

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.582849590820366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-2-methyl-octahydro-1H-pyrazino[1,2-c]pyrimidin-6-one

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.3170001996666664

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.437616658391727

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
56.0947

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-2-methyl-hexahydropyrazino[1,2-c]pyrimidin-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249802
     RDKit          3D
Centperazine
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.0203   -1.1687   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -0.0295    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.0507    0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.8809   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.6609   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.8722   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    0.4529   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.1557   -0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    0.7592    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -1.3218    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.1643    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.3137    0.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.6664    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.5832    1.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -1.2991   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -0.9053   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -2.0855    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -0.2301    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.9489    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.3134   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    1.6276   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    2.5012    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    2.1342   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    1.5315    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.3355   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.2737   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.2596    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    1.0392   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    1.7009    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -1.6798    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -2.1271   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -0.7616    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.1796    1.4040 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13  3  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -2.310   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  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0249802
HETATM    1  C1  UNL     1       4.020  -1.169  -0.116  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.408  -0.030   0.659  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.003   0.051   0.245  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.644   0.881  -0.868  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.408   1.661  -0.582  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.731   0.872  -0.050  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.673   0.453  -1.174  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.849  -0.156  -0.605  1.00  0.00           N  
HETATM    9  C7  UNL     1      -3.734   0.759   0.037  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.530  -1.322   0.140  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.441  -1.164   1.144  1.00  0.00           C  
HETATM   12  N3  UNL     1      -0.368  -0.314   0.665  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.988  -0.666   0.911  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.263  -1.583   1.692  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.523  -1.299  -1.091  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.094  -0.905  -0.281  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.924  -2.086   0.507  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.419  -0.230   1.764  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.868   0.949   0.414  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.513   0.313  -1.812  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.460   1.628  -1.090  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.676   2.501   0.088  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.079   2.134  -1.542  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.282   1.532   0.681  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.135  -0.336  -1.742  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.891   1.274  -1.857  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.182   0.260   0.945  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.562   1.039  -0.678  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.291   1.701   0.364  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.459  -1.680   0.671  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.227  -2.127  -0.568  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.888  -0.762   2.091  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.050  -2.180   1.404  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   13
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   12   24
CONECT    7    8   25   26
CONECT    8    9   10
CONECT    9   27   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13
CONECT   13   14   14
END

HMDB0249802
     RDKit          3D
Centperazine
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.0203   -1.1687   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -0.0295    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.0507    0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.8809   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.6609   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.8722   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    0.4529   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.1557   -0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    0.7592    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -1.3218    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.1643    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.3137    0.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.6664    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.5832    1.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -1.2991   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -0.9053   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -2.0855    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -0.2301    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.9489    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.3134   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    1.6276   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    2.5012    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    2.1342   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    1.5315    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.3355   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.2737   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.2596    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    1.0392   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    1.7009    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -1.6798    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -2.1271   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -0.7616    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.1796    1.4040 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13  3  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Ethyl-6-methyl-2-oxoperhydro(1,2-c)piperazinopyrimidine	HMDB
3-Ethyl-8-methyl-1,3,8-triazabicyclo(4,4,0)decan-2-one	HMDB
Compound 67-255	HMDB

Chemical Formula

C₁₀H₁₉N₃O

Average Molecular Weight

197.282

Monoisotopic Molecular Weight

197.152812244

IUPAC Name

7-ethyl-2-methyl-octahydro-1H-pyrazino[1,2-c]pyrimidin-6-one

Traditional Name

7-ethyl-2-methyl-hexahydropyrazino[1,2-c]pyrimidin-6-one

CAS Registry Number

Not Available

SMILES

CCN1CCC2CN(C)CCN2C1=O

InChI Identifier

InChI=1S/C10H19N3O/c1-3-12-5-4-9-8-11(2)6-7-13(9)10(12)14/h9H,3-8H2,1-2H3

InChI Key

RJIZRWPAYCUABD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
N-methylpiperazine
N-alkylpiperazine
1,3-diazinane
1,4-diazinane
Piperazine
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Urea
Azacycle
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.65	ALOGPS
logP	-0.32	ChemAxon
logS	0.16	ALOGPS
pKa (Strongest Basic)	7.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.09 m³·mol⁻¹	ChemAxon
Polarizability	22.58 Å³	ChemAxon
Number of Rings	2	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]+	141.853	30932474
DeepCCS	[M-H]-	138.247	30932474
DeepCCS	[M-2H]-	175.507	30932474
DeepCCS	[M+Na]+	150.879	30932474
AllCCS	[M+H]+	144.3	32859911
AllCCS	[M+H-H2O]+	140.3	32859911
AllCCS	[M+NH4]+	148.1	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Centperazine	CCN1CCC2CN(C)CCN2C1=O	2595.5	Standard polar	33892256
Centperazine	CCN1CCC2CN(C)CCN2C1=O	1619.1	Standard non polar	33892256
Centperazine	CCN1CCC2CN(C)CCN2C1=O	1711.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Centperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fl0-7900000000-345a70f92dba74ec37c3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Centperazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centperazine 10V, Positive-QTOF	splash10-0002-0900000000-4e103074232ab02b7130	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centperazine 20V, Positive-QTOF	splash10-0002-0900000000-30a67df14bd54b0d3375	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centperazine 40V, Positive-QTOF	splash10-00b9-4900000000-690740e6065fe3fccea6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centperazine 10V, Negative-QTOF	splash10-0002-0900000000-5635ba78eabc5147cd86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centperazine 20V, Negative-QTOF	splash10-0002-0900000000-0bcef79bfad30d6b503a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centperazine 40V, Negative-QTOF	splash10-0005-9600000000-dad2770bc845f9918767	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

140660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160000

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 Centperazine (HMDB0249802)

MOL for HMDB0249802 (Centperazine)

3D MOL for HMDB0249802 (Centperazine)

3D SDF for HMDB0249802 (Centperazine)

3D-SDF for HMDB0249802 (Centperazine)

PDB for HMDB0249802 (Centperazine)

3D PDB for HMDB0249802 (Centperazine)

SMILES for HMDB0249802 (Centperazine)

INCHI for HMDB0249802 (Centperazine)

Structure for HMDB0249802 (Centperazine)

3D Structure for HMDB0249802 (Centperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra