1DC

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

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

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count1
Bond Count44
Aromatic Bond Count12
2D diagram of 1DC

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Chemical Component Summary

Name3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
Systematic Name (OpenEye OEToolkits)3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1S)-1-pyridin-4-ylethyl]propanamide
FormulaC18 H18 N4 O2
Molecular Weight322.361
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(c1ccncc1)C)CCC3=Nc2c(cccc2)C(=O)N3
SMILESCACTVS3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccncc3
SMILESOpenEye OEToolkits1.7.6CC(c1ccncc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILESCACTVS3.370 C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccncc3
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](c1ccncc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
InChIInChI1.03 InChI=1S/C18H18N4O2/c1-12(13-8-10-19-11-9-13)20-17(23)7-6-16-21-15-5-3-2-4-14(15)18(24)22-16/h2-5,8-12H,6-7H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
InChIKeyInChI1.03 WHSYWXUBGUCCCU-LBPRGKRZSA-N

Related Resource References

Resource NameReference
PubChem 25943376, 135566840