9HS

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

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

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count12
2D diagram of 9HS

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Chemical Component Summary

Name7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)7-chloranyl-3-[[4-oxidanyl-1-[(3~{S})-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
FormulaC24 H26 Cl N3 O3
Molecular Weight439.935
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(ccc2C(=O)N(C=Nc12)CC3(CCN(CC3)C(CC(c4ccccc4)C)=O)O)Cl
SMILESCACTVS3.385C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=O)c4ccccc4
SMILESOpenEye OEToolkits2.0.6CC(CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)Cl)O)c4ccccc4
Canonical SMILESCACTVS3.385 C[C@@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=O)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H](CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)Cl)O)c4ccccc4
InChIInChI1.03 InChI=1S/C24H26ClN3O3/c1-17(18-5-3-2-4-6-18)13-22(29)27-11-9-24(31,10-12-27)15-28-16-26-21-14-19(25)7-8-20(21)23(28)30/h2-8,14,16-17,31H,9-13,15H2,1H3/t17-/m0/s1
InChIKeyInChI1.03 YRRYGKYWFQIDQT-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 131953452