ISDA: 9XG0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MCJ

IUPAC Name: 1-[(2~{S},4~{S})-6-bromanyl-1-ethanoyl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2~{H}-quinolin-4-yl]pyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1[C@H]1C[C@@H](c2ccccc2)Nc2ccccc21

InChI: InChI=1S/C19H20N2O/c22-19-11-6-12-21(19)18-13-17(14-7-2-1-3-8-14)20-16-10-5-4-9-15(16)18/h1-5,7-10,17-18,20H,6,11-13H2/t17-,18-/m0/s1

InChI Key: VAGNKUQGTBABTE-ROUUACIJSA-N

Physiochemical Descriptor:

Formula: C24 H27 Br N2 O5

Molecular weight: 503.386

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(2~{S},4~{S})-6-bromanyl-1-ethanoyl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2~{H}-quinolin-4-yl]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H27BrN2O5/c1-14(28)27-18-8-7-16(25)12-17(18)20(26-9-5-6-23(26)29)13-19(27)15-10-21(30-2)24(32-4)22(11-15)31-3/h7-8,10-12,19-20H,5-6,9,13H2,1-4H3/t19-,20-/m0/s1
InChIKey	InChI	1.06	ROTKRGUBBJFDIG-PMACEKPBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)[C@@H]2C[C@H](N3CCCC3=O)c4cc(Br)ccc4N2C(C)=O
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)[CH]2C[CH](N3CCCC3=O)c4cc(Br)ccc4N2C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1c2ccc(cc2[C@H](C[C@H]1c3cc(c(c(c3)OC)OC)OC)N4CCCC4=O)Br
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1c2ccc(cc2C(CC1c3cc(c(c(c3)OC)OC)OC)N4CCCC4=O)Br