ISDA: 7AF0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R9W

IUPAC Name: 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c2c(nc3c1CCC3)CCCC2

InChI: InChI=1S/C12H15N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)13-11/h8H,1-7H2

InChI Key: WTHVYNDBLHHUQG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H16 N2

Molecular weight: 188.269

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)
InChIKey	InChI	1.03	YLUSMKAJIQOXPV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1c2CCCCc2nc3CCCc13
SMILES	CACTVS	3.385	Nc1c2CCCCc2nc3CCCc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CCc2c(c(c3c(n2)CCC3)N)C1
SMILES	OpenEye OEToolkits	2.0.7	C1CCc2c(c(c3c(n2)CCC3)N)C1

Chemical Database Mapping