ISDA: 9VDD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ERT

IUPAC Name: 7-methoxy-8-(4-methoxyphenyl)-2,2-dimethyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-g]chromen-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(-c2ccccc2)oc2cc3c(c(OCc4ccncc4)c12)C=CCO3

InChI: InChI=1S/C24H17NO4/c26-19-13-20(17-5-2-1-3-6-17)29-22-14-21-18(7-4-12-27-21)24(23(19)22)28-15-16-8-10-25-11-9-16/h1-11,13-14H,12,15H2

InChI Key: GRCRQYNJLWBAAE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H25 N O6

Molecular weight: 471.501

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 10

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-methoxy-8-(4-methoxyphenyl)-2,2-dimethyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-g]chromen-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H25NO6/c1-28(2)12-9-20-21(35-28)15-22-23(26(20)33-16-17-10-13-29-14-11-17)24(30)27(32-4)25(34-22)18-5-7-19(31-3)8-6-18/h5-15H,16H2,1-4H3
InChIKey	InChI	1.06	QBDSTHQLYXBCDP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)C2=C(OC)C(=O)c3c(O2)cc4OC(C)(C)C=Cc4c3OCc5ccncc5
SMILES	CACTVS	3.385	COc1ccc(cc1)C2=C(OC)C(=O)c3c(O2)cc4OC(C)(C)C=Cc4c3OCc5ccncc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(C=Cc2c(cc3c(c2OCc4ccncc4)C(=O)C(=C(O3)c5ccc(cc5)OC)OC)O1)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(C=Cc2c(cc3c(c2OCc4ccncc4)C(=O)C(=C(O3)c5ccc(cc5)OC)OC)O1)C