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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:02:49 UTC

Update Date

2021-09-26 23:02:36 UTC

HMDB ID

HMDB0250890

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one

Description

3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-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

  Mrv1652309112110032D          

 29 33  0  0  0  0            999 V2000
   -4.5971   -3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -3.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -2.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -2.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -2.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 16 29  1  0  0  0  0
 19 29  1  0  0  0  0
M  END

HMDB0250890
     RDKit          3D
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinaz...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -6.4371    2.2411   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    1.5585   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.1935   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -0.4929   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -1.8455    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -2.5065    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.8071    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -0.4501    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    0.2829    0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    1.0177   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.4821   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.5832    0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    0.6527    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -0.6089    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.0957   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -0.7640   -1.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -0.4816   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -0.3047   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.4137   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -0.2449   -2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904    0.0356   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    0.1502    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -0.0249    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188    0.0713    1.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -0.0984    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.0119    2.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -0.3757    0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.2288    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    0.3483    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    3.3220   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925    2.1774    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242    1.7695   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    0.0104   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -2.3828   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -3.5827    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.3167    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.7778   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    2.0979   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    0.9738   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -0.5956   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    0.9013    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    1.5161   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -1.4313    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.7005   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424   -2.2355   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.7299   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162   -0.6331   -2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167   -0.3426   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1607    0.1567   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    0.3687    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    2.2655    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.2395    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    0.7318    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -0.6769    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 12 28  1  0
 28 29  1  0
  8  3  1  0
 29  9  1  0
 27 14  1  0
 27 17  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
M  END

  Mrv1652309112110032D          

 29 33  0  0  0  0            999 V2000
   -4.5971   -3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -3.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -2.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -2.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -2.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 16 29  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250890

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1N1CCN(CC2CNC3=C4C=CC=CC4=NC(=O)N23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,16,23H,10-15H2,1H3

> <INCHI_KEY>
COCJIISORPXDPN-UHFFFAOYSA-N

> <FORMULA>
C22H25N5O2

> <MOLECULAR_WEIGHT>
391.475

> <EXACT_MASS>
391.200825065

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.314016573878895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-1H,2H,3H,5H-imidazo[1,2-c]quinazolin-5-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.9650118789999986

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.056014146123713

> <JCHEM_POLAR_SURFACE_AREA>
60.410000000000004

> <JCHEM_REFRACTIVITY>
124.88740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-1H,2H,3H-imidazo[1,2-c]quinazolin-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250890
     RDKit          3D
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinaz...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -6.4371    2.2411   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    1.5585   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.1935   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -0.4929   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -1.8455    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -2.5065    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.8071    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -0.4501    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    0.2829    0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    1.0177   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.4821   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.5832    0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    0.6527    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -0.6089    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.0957   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -0.7640   -1.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -0.4816   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -0.3047   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.4137   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -0.2449   -2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904    0.0356   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    0.1502    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -0.0249    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188    0.0713    1.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -0.0984    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.0119    2.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -0.3757    0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.2288    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    0.3483    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    3.3220   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925    2.1774    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242    1.7695   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    0.0104   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -2.3828   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -3.5827    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.3167    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.7778   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    2.0979   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    0.9738   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -0.5956   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    0.9013    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    1.5161   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -1.4313    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.7005   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424   -2.2355   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.7299   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162   -0.6331   -2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167   -0.3426   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1607    0.1567   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    0.3687    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    2.2655    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.2395    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    0.7318    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -0.6769    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 12 28  1  0
 28 29  1  0
  8  3  1  0
 29  9  1  0
 27 14  1  0
 27 17  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  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      -8.581  -6.871   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.405  -5.877   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.678  -4.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.127  -3.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.400  -2.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.224  -1.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.775  -1.852   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.502  -3.367   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -5.053  -3.889   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.877  -2.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.428  -3.416   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.155  -4.931   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.331  -5.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.780  -5.404   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.706  -5.453   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.470  -4.459   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.357  -2.923   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.783  -2.341   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.777  -3.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.316  -3.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.128  -2.256   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.667  -2.304   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.395  -3.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.584  -4.970   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.044  -4.922   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.233  -6.231   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.694  -6.183   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.883  -7.492   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       1.966  -4.826   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   16   19                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0250890
HETATM    1  C1  UNL     1      -6.437   2.241  -0.571  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.252   1.558  -0.233  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.277   0.193  -0.031  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.470  -0.493  -0.165  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.457  -1.845   0.042  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.277  -2.507   0.376  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.105  -1.807   0.503  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.102  -0.450   0.300  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.901   0.283   0.426  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.384   1.018  -0.701  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.935   0.482  -0.937  1.00  0.00           C  
HETATM   12  N2  UNL     1      -0.214   0.583   0.237  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.165   0.653   0.360  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.899  -0.609   0.034  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.781  -1.096  -1.356  1.00  0.00           C  
HETATM   16  N3  UNL     1       3.089  -0.764  -1.949  1.00  0.00           N  
HETATM   17  C13 UNL     1       3.967  -0.482  -0.879  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.350  -0.305  -0.871  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.044  -0.414  -2.039  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.407  -0.245  -2.034  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.090   0.036  -0.857  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.406   0.150   0.334  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.038  -0.025   0.295  1.00  0.00           C  
HETATM   24  N4  UNL     1       5.319   0.071   1.425  1.00  0.00           N  
HETATM   25  C20 UNL     1       3.984  -0.098   1.422  1.00  0.00           C  
HETATM   26  O2  UNL     1       3.295  -0.012   2.472  1.00  0.00           O  
HETATM   27  N5  UNL     1       3.308  -0.376   0.268  1.00  0.00           N  
HETATM   28  C21 UNL     1      -0.927   1.229   1.336  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.126   0.348   1.651  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.241   3.322  -0.692  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.193   2.177   0.264  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.924   1.770  -1.450  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.389   0.010  -0.424  1.00  0.00           H  
HETATM   34  H5  UNL     1      -7.392  -2.383  -0.065  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.361  -3.583   0.521  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.188  -2.317   0.764  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.943   0.778  -1.623  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.377   2.098  -0.544  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.555   0.974  -1.855  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.138  -0.596  -1.216  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.395   0.901   1.456  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.637   1.516  -0.207  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.554  -1.431   0.771  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.984  -0.701  -1.978  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.742  -2.236  -1.322  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.365  -0.730  -2.952  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.516  -0.633  -2.961  1.00  0.00           H  
HETATM   48  H19 UNL     1       7.917  -0.343  -2.997  1.00  0.00           H  
HETATM   49  H20 UNL     1       9.161   0.157  -0.923  1.00  0.00           H  
HETATM   50  H21 UNL     1       7.967   0.369   1.228  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.185   2.266   1.097  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.215   1.239   2.190  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.702   0.732   2.515  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.714  -0.677   1.818  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9
CONECT    9   10   29
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   28
CONECT   13   14   41   42
CONECT   14   15   27   43
CONECT   15   16   44   45
CONECT   16   17   46
CONECT   17   18   18   27
CONECT   18   19   23
CONECT   19   20   20   47
CONECT   20   21   48
CONECT   21   22   22   49
CONECT   22   23   50
CONECT   23   24   24
CONECT   24   25
CONECT   25   26   26   27
CONECT   28   29   51   52
CONECT   29   53   54
END

HMDB0250890
     RDKit          3D
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinaz...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -6.4371    2.2411   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    1.5585   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.1935   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -0.4929   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -1.8455    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -2.5065    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.8071    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -0.4501    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    0.2829    0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    1.0177   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.4821   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.5832    0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    0.6527    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -0.6089    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.0957   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -0.7640   -1.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -0.4816   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -0.3047   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.4137   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -0.2449   -2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904    0.0356   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    0.1502    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -0.0249    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188    0.0713    1.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -0.0984    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.0119    2.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -0.3757    0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.2288    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    0.3483    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    3.3220   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925    2.1774    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242    1.7695   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    0.0104   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -2.3828   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -3.5827    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.3167    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.7778   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    2.0979   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    0.9738   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -0.5956   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    0.9013    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    1.5161   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -1.4313    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.7005   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424   -2.2355   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.7299   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162   -0.6331   -2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167   -0.3426   -2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1607    0.1567   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    0.3687    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    2.2655    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.2395    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    0.7318    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -0.6769    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
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 15 16  1  0
 16 17  1  0
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 18 19  1  0
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 22 23  1  0
 23 24  2  0
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 25 27  1  0
 12 28  1  0
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  8  3  1  0
 29  9  1  0
 27 14  1  0
 27 17  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
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 10 38  1  0
 11 39  1  0
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 13 41  1  0
 13 42  1  0
 14 43  1  0
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 16 46  1  0
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 20 48  1  0
 21 49  1  0
 22 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one	MeSH

Chemical Formula

C₂₂H₂₅N₅O₂

Average Molecular Weight

391.475

Monoisotopic Molecular Weight

391.200825065

IUPAC Name

3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-1H,2H,3H,5H-imidazo[1,2-c]quinazolin-5-one

Traditional Name

3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-1H,2H,3H-imidazo[1,2-c]quinazolin-5-one

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1N1CCN(CC2CNC3=C4C=CC=CC4=NC(=O)N23)CC1

InChI Identifier

InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,16,23H,10-15H2,1H3

InChI Key

COCJIISORPXDPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Phenylpiperazine
Diazanaphthalene
Quinazoline
Aminophenyl ether
Methoxyaniline
Imidazopyrimidine
Phenoxy compound
Methoxybenzene
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Phenol ether
Anisole
N-alkylpiperazine
Secondary aliphatic/aromatic amine
Pyrimidone
Alkyl aryl ether
Benzenoid
Pyrimidine
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.16	ALOGPS
logP	1.97	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	7.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.89 m³·mol⁻¹	ChemAxon
Polarizability	43.31 Å³	ChemAxon
Number of Rings	5	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-2H]-	221.707	30932474
DeepCCS	[M+Na]+	197.176	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one	COC1=CC=CC=C1N1CCN(CC2CNC3=C4C=CC=CC4=NC(=O)N23)CC1	4487.2	Standard polar	33892256
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one	COC1=CC=CC=C1N1CCN(CC2CNC3=C4C=CC=CC4=NC(=O)N23)CC1	3488.2	Standard non polar	33892256
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one	COC1=CC=CC=C1N1CCN(CC2CNC3=C4C=CC=CC4=NC(=O)N23)CC1	4068.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one,1TMS,isomer #1	COC1=CC=CC=C1N1CCN(CC2CN([Si](C)(C)C)C3=C4C=CC=CC4=NC(=O)N32)CC1	3576.7	Semi standard non polar	33892256
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one,1TMS,isomer #1	COC1=CC=CC=C1N1CCN(CC2CN([Si](C)(C)C)C3=C4C=CC=CC4=NC(=O)N32)CC1	3505.7	Standard non polar	33892256
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one,1TMS,isomer #1	COC1=CC=CC=C1N1CCN(CC2CN([Si](C)(C)C)C3=C4C=CC=CC4=NC(=O)N32)CC1	4523.4	Standard polar	33892256
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one,1TBDMS,isomer #1	COC1=CC=CC=C1N1CCN(CC2CN([Si](C)(C)C(C)(C)C)C3=C4C=CC=CC4=NC(=O)N32)CC1	3768.5	Semi standard non polar	33892256
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one,1TBDMS,isomer #1	COC1=CC=CC=C1N1CCN(CC2CN([Si](C)(C)C(C)(C)C)C3=C4C=CC=CC4=NC(=O)N32)CC1	3706.8	Standard non polar	33892256
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one,1TBDMS,isomer #1	COC1=CC=CC=C1N1CCN(CC2CN([Si](C)(C)C(C)(C)C)C3=C4C=CC=CC4=NC(=O)N32)CC1	4660.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-052p-1954000000-bb8dc75ff341fad04cc5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one 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 - 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one 10V, Positive-QTOF	splash10-0006-0009000000-f8640aca15ecebdd6188	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one 20V, Positive-QTOF	splash10-0006-0019000000-06af5420bb5c9381e9a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one 40V, Positive-QTOF	splash10-0udi-1593000000-c3e4b93d728bdca1476e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one 10V, Negative-QTOF	splash10-0006-0009000000-5bd1bfa92e3278341cdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one 20V, Negative-QTOF	splash10-0006-0009000000-f91b32e941c3072001c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one 40V, Negative-QTOF	splash10-00y0-0964000000-e96b53f18a9ac80cb191	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

114937326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132891

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 3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one (HMDB0250890)

MOL for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

3D MOL for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

3D SDF for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

3D-SDF for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

PDB for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

3D PDB for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

SMILES for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

INCHI for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

Structure for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

3D Structure for HMDB0250890 (3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra