ISDA: 9VBR

A1ERI
FMT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ERI

IUPAC Name: 5-azanyl-2-[(2~{S})-1-[(2~{S},4~{R})-2,6-dimethyl-4-phenylazanyl-3,4-dihydro-2~{H}-quinolin-1-yl]-1-oxidanylidene-propan-2-yl]isoindole-1,3-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2ccccc2C(=O)N1CC(=O)N1CC[C@@H](Nc2ccccc2)c2ccccc21

InChI: InChI=1S/C25H21N3O3/c29-23(16-28-24(30)18-10-4-5-11-19(18)25(28)31)27-15-14-21(20-12-6-7-13-22(20)27)26-17-8-2-1-3-9-17/h1-13,21,26H,14-16H2/t21-/m1/s1

InChI Key: JRKMWKCRPREGJI-OAQYLSRUSA-N

Physiochemical Descriptor:

Formula: C28 H28 N4 O3

Molecular weight: 468.547

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-azanyl-2-[(2~{S})-1-[(2~{S},4~{R})-2,6-dimethyl-4-phenylazanyl-3,4-dihydro-2~{H}-quinolin-1-yl]-1-oxidanylidene-propan-2-yl]isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H28N4O3/c1-16-9-12-25-23(13-16)24(30-20-7-5-4-6-8-20)14-17(2)31(25)26(33)18(3)32-27(34)21-11-10-19(29)15-22(21)28(32)35/h4-13,15,17-18,24,30H,14,29H2,1-3H3/t17-,18-,24+/m0/s1
InChIKey	InChI	1.06	WDNFAZQOMQWJLW-LLJLJFOGSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@@H](Nc2ccccc2)c3cc(C)ccc3N1C(=O)[C@H](C)N4C(=O)c5ccc(N)cc5C4=O
SMILES	CACTVS	3.385	C[CH]1C[CH](Nc2ccccc2)c3cc(C)ccc3N1C(=O)[CH](C)N4C(=O)c5ccc(N)cc5C4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)[C@@H](C[C@@H](N2C(=O)[C@H](C)N3C(=O)c4ccc(cc4C3=O)N)C)Nc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)C(CC(N2C(=O)C(C)N3C(=O)c4ccc(cc4C3=O)N)C)Nc5ccccc5

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