ISDA: 9R42

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JDS

IUPAC Name: (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1n[nH]c2c1C[C@H]1NCCC[C@@H]1C2

InChI: InChI=1S/C10H15N3/c1-2-7-4-10-8(6-12-13-10)5-9(7)11-3-1/h6-7,9,11H,1-5H2,(H,12,13)/t7-,9-/m1/s1

InChI Key: HRJMECJUZJQTNG-VXNVDRBHSA-N

Physiochemical Descriptor:

Formula: C13 H21 N3

Molecular weight: 219.326

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{a}~{R},8~{a}~{R})-5-propyl-1,4,4~{a},6,7,8,8~{a},9-octahydropyrazolo[3,4-g]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1
InChIKey	InChI	1.06	FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12
SMILES	CACTVS	3.385	CCCN1CCC[CH]2Cc3[nH]ncc3C[CH]12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCN1CCC[C@H]2[C@H]1Cc3cn[nH]c3C2
SMILES	OpenEye OEToolkits	2.0.7	CCCN1CCCC2C1Cc3cn[nH]c3C2

Chemical Database Mapping