ISDA: 8UFU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WRI

IUPAC Name: (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc2cc(-c3ccc4c(c3)CCCCC4)ccc2c1

InChI: InChI=1S/C20H19N/c1-2-5-15-8-10-18(13-17(15)6-3-1)19-11-9-16-7-4-12-21-20(16)14-19/h4,7-14H,1-3,5-6H2

InChI Key: ZHRCIQYBCNSREY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H23 N3

Molecular weight: 317.427

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
OpenEye OEToolkits	2.0.7	7-[(5~{S})-5-azanyl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-4-methyl-quinolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1
InChI	InChI	1.06	InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKey	InChI	1.06	GORDHKJSCQTIOT-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4c3
SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C@H](CCCC4)N)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CCCC4)N)N