1VD

N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide

Created:2013-06-17
Last modified:  2014-02-19

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count53
Aromatic Bond Count17
2D diagram of 1VD

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Chemical Component Summary

NameN-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Systematic Name (OpenEye OEToolkits)N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-3H-quinazolin-2-yl)propanamide
FormulaC22 H21 N5 O2
Molecular Weight387.434
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1c4ccccc4N=C(N1)CCC(=O)NC(c2ccc(cc2)n3ccnc3)C
SMILESCACTVS3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
SMILESOpenEye OEToolkits1.7.6CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
Canonical SMILESCACTVS3.370 C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
InChIInChI1.03 InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1
InChIKeyInChI1.03 CXFUNVLSNZEBDZ-HNNXBMFYSA-N

Related Resource References

Resource NameReference
PubChem 9115134, 135566844