1V9

3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide

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

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count1
Bond Count48
Aromatic Bond Count12
2D diagram of 1V9

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Chemical Component Summary

Name3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
Systematic Name (OpenEye OEToolkits)3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
FormulaC20 H21 N3 O2
Molecular Weight335.4
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(c1ccccc1)CC)CCC3=Nc2c(cccc2)C(=O)N3
SMILESCACTVS3.370CC[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
SMILESOpenEye OEToolkits1.7.6CCC(c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILESCACTVS3.370 CC[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
InChIInChI1.03 InChI=1S/C20H21N3O2/c1-2-16(14-8-4-3-5-9-14)22-19(24)13-12-18-21-17-11-7-6-10-15(17)20(25)23-18/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,21,23,25)/t16-/m0/s1
InChIKeyInChI1.03 YAXDRRKYLDEMKO-INIZCTEOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3092544
PubChem 135566841, 72771090
ChEMBL CHEMBL3092544