DWP

(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-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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1 entries where DWP is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	51
Aromatic Bond Count	12

2D diagram of DWP

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Chemical Component Summary
Name	(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
Systematic Name (OpenEye OEToolkits)	(6~{a}~{S},7~{S},9~{R},10~{a}~{S})-7,10~{a}-dimethyl-8-oxidanylidene-2-phenylazanyl-5,6,6~{a},7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
Formula	C₂₁ H₂₂ N₄ O
Molecular Weight	346.426
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4
SMILES	CACTVS	3.385	C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C)C[CH](C#N)C1=O
SMILES	OpenEye OEToolkits	2.0.6	CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)C)Nc4ccccc4
Canonical SMILES	CACTVS	3.385	C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@@]2(C)C[C@H](C#N)C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@@H](C1=O)C#N)C)Nc4ccccc4
InChI	InChI	1.03	InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1
InChIKey	InChI	1.03	DXKZYIZYBKRROL-IRYHUZONSA-N

Related Resource References

Resource Name	Reference
PubChem	134693800

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