ISDA: 9WD3

A1EVW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVW

IUPAC Name: 5-(8-methoxyimidazo[1,2-a]pyridin-3-yl)-7,7-dimethyl-9-morpholin-4-yl-2,12-dihydrobenzo[b][1,9]phenanthrolin-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]ccc2c(-c3cnc4ccccn34)cc3c(c12)Nc1ccc(N2CCOCC2)cc1C3

InChI: InChI=1S/C27H23N5O2/c33-27-25-20(6-7-28-27)21(23-16-29-24-3-1-2-8-32(23)24)15-18-13-17-14-19(31-9-11-34-12-10-31)4-5-22(17)30-26(18)25/h1-8,14-16,30H,9-13H2,(H,28,33)

InChI Key: XFWXWFVMZHJUCZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C30 H29 N5 O3

Molecular weight: 507.583

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-(8-methoxyimidazo[1,2-a]pyridin-3-yl)-7,7-dimethyl-9-morpholin-4-yl-2,12-dihydrobenzo[b][1,9]phenanthrolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H29N5O3/c1-30(2)21-15-18(34-11-13-38-14-12-34)6-7-23(21)33-27-22(30)16-20(19-8-9-31-29(36)26(19)27)24-17-32-28-25(37-3)5-4-10-35(24)28/h4-10,15-17,33H,11-14H2,1-3H3,(H,31,36)
InChIKey	InChI	1.06	RRWSDVYUYHBLSQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccn2c(cnc12)c3cc4c(Nc5ccc(cc5C4(C)C)N6CCOCC6)c7C(=O)NC=Cc37
SMILES	CACTVS	3.385	COc1cccn2c(cnc12)c3cc4c(Nc5ccc(cc5C4(C)C)N6CCOCC6)c7C(=O)NC=Cc37
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(c2cc(ccc2Nc3c1cc(c4c3C(=O)NC=C4)c5cnc6n5cccc6OC)N7CCOCC7)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2cc(ccc2Nc3c1cc(c4c3C(=O)NC=C4)c5cnc6n5cccc6OC)N7CCOCC7)C

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