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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1 entries where 1V9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	48
Aromatic Bond Count	12

2D diagram of 1V9

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Chemical Component Summary
Name	3-(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
Formula	C₂₀ H₂₁ N₃ O₂
Molecular Weight	335.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(c1ccccc1)CC)CCC3=Nc2c(cccc2)C(=O)N3
SMILES	CACTVS	3.370	CC[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	CCC(c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILES	CACTVS	3.370	CC[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
InChI	InChI	1.03	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
InChIKey	InChI	1.03	YAXDRRKYLDEMKO-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3092544
PubChem	72771090, 135566841
ChEMBL	CHEMBL3092544

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