ISDA: 9U5E

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EN9

IUPAC Name: (13~{a}~{S})-3,9-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinoline-2,10-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)C[C@H]1c3ccccc3CCN1C2

InChI: InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1

InChI Key: BRLDZKPJJNASGG-KRWDZBQOSA-N

Physiochemical Descriptor:

Formula: C19 H21 N O4

Molecular weight: 327.374

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(13~{a}~{S})-3,9-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinoline-2,10-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
InChIKey	InChI	1.06	JKPISQIIWUONPB-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(O)c4OC
SMILES	CACTVS	3.385	COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(O)c4OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1O)[C@@H]3Cc4ccc(c(c4CN3CC2)OC)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1O)C3Cc4ccc(c(c4CN3CC2)OC)O