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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:58:04 UTC

Update Date

2021-09-26 23:16:56 UTC

HMDB ID

HMDB0259407

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one

Description

1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review a significant number of articles have been published on 1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,5-dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one 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

HMDB0259407
     RDKit          3D
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one
 38 41  0  0  0  0  0  0  0  0999 V2000
    7.2776    1.0081    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.7679    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    0.7043    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.4126    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.2414    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0527    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -0.2517    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -0.5266   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -0.7143    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -0.4287    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    0.0907    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.8319    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -0.0087   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -1.2100   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -0.6200   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.4316   -2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -0.1490   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.0375   -1.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    0.3002   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.5218   -1.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    1.6322    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -0.1382    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.5887    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    1.2048    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.1771    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.4125    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.2143    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    0.8244    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -0.7017    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    1.0538    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.7919    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    0.6161   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548   -0.3251   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -1.9092   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.7679   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.8341   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -0.5009   -3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    0.4946   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  2  1  0
 19  4  1  0
 17  6  1  0
 14  9  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 20 38  1  0
M  END

  Mrv1652309112123582D          

 20 23  0  0  0  0            999 V2000
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    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
    4.0668    0.6979    0.0000 C   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
    2.6378    0.6979    0.0000 N   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
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   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  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
  4  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259407

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CN2CC3=C(C=CC(=C3)N3CCCCC3)N=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O/c20-14-10-19-9-11-8-12(18-6-2-1-3-7-18)4-5-13(11)16-15(19)17-14/h4-5,8H,1-3,6-7,9-10H2,(H,16,17,20)

> <INCHI_KEY>
MNVCNERGJZWWAO-UHFFFAOYSA-N

> <FORMULA>
C15H18N4O

> <MOLECULAR_WEIGHT>
270.336

> <EXACT_MASS>
270.148061216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.130924505761662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(piperidin-1-yl)-1H,2H,3H,5H-imidazo[2,1-b]quinazolin-2-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.6942514576666665

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.05036266586344

> <JCHEM_PKA_STRONGEST_BASIC>
4.825675355504451

> <JCHEM_POLAR_SURFACE_AREA>
47.940000000000005

> <JCHEM_REFRACTIVITY>
80.21159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(piperidin-1-yl)-1H,3H,5H-imidazo[2,1-b]quinazolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259407
     RDKit          3D
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one
 38 41  0  0  0  0  0  0  0  0999 V2000
    7.2776    1.0081    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.7679    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    0.7043    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.4126    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.2414    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0527    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -0.2517    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -0.5266   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -0.7143    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -0.4287    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    0.0907    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.8319    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -0.0087   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -1.2100   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -0.6200   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.4316   -2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -0.1490   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.0375   -1.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    0.3002   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.5218   -1.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    1.6322    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -0.1382    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.5887    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    1.2048    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.1771    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.4125    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.2143    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    0.8244    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -0.7017    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    1.0538    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.7919    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    0.6161   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548   -0.3251   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -1.9092   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.7679   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.8341   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -0.5009   -3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    0.4946   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  2  1  0
 19  4  1  0
 17  6  1  0
 14  9  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 20 38  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      12.926   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      10.259   4.383   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.590   3.613   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19    9                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0259407
HETATM    1  O1  UNL     1       7.278   1.008   0.186  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.023   0.768   0.085  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.057   0.704   1.178  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.792   0.413   0.525  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.458   0.241   1.141  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.439  -0.053   0.111  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.110  -0.252   0.498  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.906  -0.527  -0.367  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.254  -0.714   0.073  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.691  -0.429   1.435  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.107   0.091   1.361  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.414   0.832   0.084  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.151  -0.009  -1.144  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.286  -1.210  -0.806  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.636  -0.620  -1.711  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.658  -0.432  -2.137  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.695  -0.149  -1.235  1.00  0.00           C  
HETATM   18  N3  UNL     1       3.013   0.037  -1.709  1.00  0.00           N  
HETATM   19  C15 UNL     1       3.979   0.300  -0.862  1.00  0.00           C  
HETATM   20  N4  UNL     1       5.378   0.522  -1.147  1.00  0.00           N  
HETATM   21  H1  UNL     1       5.001   1.632   1.782  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.314  -0.138   1.883  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.569  -0.589   1.876  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.206   1.205   1.635  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.087  -0.177   1.551  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.743  -1.413   1.955  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.021   0.214   1.997  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.216   0.824   2.190  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.859  -0.702   1.530  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.501   1.054   0.101  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.883   1.792   0.084  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.555   0.616  -1.842  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.055  -0.325  -1.668  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.939  -1.909  -0.204  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.956  -1.768  -1.671  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.401  -0.834  -2.472  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.892  -0.501  -3.192  1.00  0.00           H  
HETATM   38  H18 UNL     1       5.799   0.495  -2.124  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5   19
CONECT    5    6   23   24
CONECT    6    7    7   17
CONECT    7    8   25
CONECT    8    9   15   15
CONECT    9   10   14
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   34   35
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   18
CONECT   18   19   19
CONECT   19   20
CONECT   20   38
END

HMDB0259407
     RDKit          3D
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one
 38 41  0  0  0  0  0  0  0  0999 V2000
    7.2776    1.0081    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.7679    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    0.7043    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.4126    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.2414    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0527    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -0.2517    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -0.5266   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -0.7143    0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -0.4287    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    0.0907    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.8319    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -0.0087   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -1.2100   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -0.6200   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.4316   -2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -0.1490   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.0375   -1.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    0.3002   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.5218   -1.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    1.6322    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -0.1382    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.5887    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    1.2048    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.1771    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.4125    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.2143    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    0.8244    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -0.7017    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    1.0538    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.7919    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    0.6161   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548   -0.3251   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -1.9092   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.7679   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.8341   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -0.5009   -3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    0.4946   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  2  1  0
 19  4  1  0
 17  6  1  0
 14  9  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 20 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₈N₄O

Average Molecular Weight

270.336

Monoisotopic Molecular Weight

270.148061216

IUPAC Name

7-(piperidin-1-yl)-1H,2H,3H,5H-imidazo[2,1-b]quinazolin-2-one

Traditional Name

7-(piperidin-1-yl)-1H,3H,5H-imidazo[2,1-b]quinazolin-2-one

CAS Registry Number

Not Available

SMILES

O=C1CN2CC3=C(C=CC(=C3)N3CCCCC3)N=C2N1

InChI Identifier

InChI=1S/C15H18N4O/c20-14-10-19-9-11-8-12(18-6-2-1-3-7-18)4-5-13(11)16-15(19)17-14/h4-5,8H,1-3,6-7,9-10H2,(H,16,17,20)

InChI Key

MNVCNERGJZWWAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Alpha-amino acid or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Imidazolinone
Piperidine
Benzenoid
2-imidazoline
Amino acid or derivatives
Guanidine
Tertiary amine
N-acylimine
Azacycle
Carboxylic acid derivative
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
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)

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	1.96	ALOGPS
logP	1.69	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.94 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	80.21 m³·mol⁻¹	ChemAxon
Polarizability	30.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.855	30932474
DeepCCS	[M-H]-	167.497	30932474
DeepCCS	[M-2H]-	200.384	30932474
DeepCCS	[M+Na]+	175.948	30932474
AllCCS	[M+H]+	163.5	32859911
AllCCS	[M+H-H2O]+	160.0	32859911
AllCCS	[M+NH4]+	166.7	32859911
AllCCS	[M+Na]+	167.6	32859911
AllCCS	[M-H]-	168.0	32859911
AllCCS	[M+Na-2H]-	167.6	32859911
AllCCS	[M+HCOO]-	167.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one	O=C1CN2CC3=C(C=CC(=C3)N3CCCCC3)N=C2N1	3533.4	Standard polar	33892256
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one	O=C1CN2CC3=C(C=CC(=C3)N3CCCCC3)N=C2N1	2729.8	Standard non polar	33892256
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one	O=C1CN2CC3=C(C=CC(=C3)N3CCCCC3)N=C2N1	3074.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CN2CC3=CC(N4CCCCC4)=CC=C3N=C21	2759.3	Semi standard non polar	33892256
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CN2CC3=CC(N4CCCCC4)=CC=C3N=C21	2654.1	Standard non polar	33892256
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CN2CC3=CC(N4CCCCC4)=CC=C3N=C21	3821.7	Standard polar	33892256
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CN2CC3=CC(N4CCCCC4)=CC=C3N=C21	2920.5	Semi standard non polar	33892256
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CN2CC3=CC(N4CCCCC4)=CC=C3N=C21	2878.7	Standard non polar	33892256
1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CN2CC3=CC(N4CCCCC4)=CC=C3N=C21	3941.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3390000000-26d8c7c4cdf309671897	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one 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

108720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121868

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 1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one (HMDB0259407)

MOL for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

3D MOL for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

3D SDF for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

3D-SDF for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

PDB for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

3D PDB for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

SMILES for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

INCHI for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

Structure for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

3D Structure for HMDB0259407 (1,5-Dihydro-7-(1-piperidinyl)-imidazo(2,1-b)quinazolin-2(3H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra