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Summary Geometry Related PDB entries

490

Summary

Name:	1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
Formula:	C25 H23 N5 O2
Formal charge:	0
Formula weight:	425.482 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
OpenEye OEToolkits	1.9.2	1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C5C=CC(c1cn(nc1COc4ccc(c3cccc2n(cnc23)C)cc4)C)=CN5C
InChI	InChI	1.03	InChI=1S/C25H23N5O2/c1-28-13-18(9-12-24(28)31)21-14-30(3)27-22(21)15-32-19-10-7-17(8-11-19)20-5-4-6-23-25(20)26-16-29(23)2/h4-14,16H,15H2,1-3H3
InChIKey	InChI	1.03	NFDOFMKFLYRKFC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c(COc2ccc(cc2)c3cccc4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5
SMILES	CACTVS	3.385	Cn1cc(c(COc2ccc(cc2)c3cccc4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cn1cc(c(n1)COc2ccc(cc2)c3cccc4c3ncn4C)C5=CN(C(=O)C=C5)C
SMILES	OpenEye OEToolkits	1.9.2	Cn1cc(c(n1)COc2ccc(cc2)c3cccc4c3ncn4C)C5=CN(C(=O)C=C5)C

227344

数据于2024-11-13公开中

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