9QA

7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one

Created:2017-05-24
Last modified:  2017-12-20

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count12
2D diagram of 9QA

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Chemical Component Summary

Name7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)7-chloranyl-3-[[4-oxidanyl-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one
FormulaC23 H24 Cl N3 O3
Molecular Weight425.908
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1ccc(cc1)CCC(N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O
SMILESCACTVS3.385OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O
Canonical SMILESCACTVS3.385 OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O
InChIInChI1.03 InChI=1S/C23H24ClN3O3/c24-18-7-8-19-20(14-18)25-16-27(22(19)29)15-23(30)10-12-26(13-11-23)21(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,16,30H,6,9-13,15H2
InChIKeyInChI1.03 CITWIBXKKHFDFM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71278663