ISDA: 9RGC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JF0

IUPAC Name: 7-[[4-[[(3,4-dimethoxyphenyl)methyl-methyl-amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2ccc(OCc3ccc(CNCc4ccccc4)cc3)cc2o1

InChI: InChI=1S/C24H21NO3/c26-24-13-11-21-10-12-22(14-23(21)28-24)27-17-20-8-6-19(7-9-20)16-25-15-18-4-2-1-3-5-18/h1-14,25H,15-17H2

InChI Key: BOUVISQULAWZBA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H29 N O6

Molecular weight: 475.533

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 14

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-[[4-[[(3,4-dimethoxyphenyl)methyl-methyl-amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H29NO6/c1-29(16-21-8-11-25(32-2)27(12-21)33-3)15-19-4-6-20(7-5-19)18-34-23-9-10-24-22(17-30)13-28(31)35-26(24)14-23/h4-14,30H,15-18H2,1-3H3
InChIKey	InChI	1.06	YBBZJMHQEHMLDB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CN(C)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2)cc1OC
SMILES	CACTVS	3.385	COc1ccc(CN(C)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(cc1)COc2ccc3c(c2)OC(=O)C=C3CO)Cc4ccc(c(c4)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(cc1)COc2ccc3c(c2)OC(=O)C=C3CO)Cc4ccc(c(c4)OC)OC