DWG

(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile

Created:	2017-11-10
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	4
Bond Count	59
Aromatic Bond Count	18

2D diagram of DWG

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Chemical Component Summary
Name	(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
Systematic Name (OpenEye OEToolkits)	(6~{a}~{S},7~{S},10~{a}~{S})-7-methyl-8-oxidanylidene-10~{a}-phenyl-2-phenylazanyl-5,6,6~{a},7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
Formula	C₂₆ H₂₄ N₄ O
Molecular Weight	408.495
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2ccccc2)n3)CCC5C4C
SMILES	CACTVS	3.385	C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5
Canonical SMILES	CACTVS	3.385	C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5
InChI	InChI	1.03	InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1
InChIKey	InChI	1.03	ZJPWPENZDAACRJ-BXZAVOJSSA-N

Related Resource References

Resource Name	Reference
PubChem	134693803

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