ISDA: 9NIX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BYM

IUPAC Name: (3aR,7aS)-octahydro-2H-isoindole-2-carbaldehyde

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CC[C@H]2CNC[C@H]2C1

InChI: InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+

InChI Key: ODSNARDHJFFSRH-OCAPTIKFSA-N

Physiochemical Descriptor:

Formula: C9 H15 N O

Molecular weight: 153.221

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3aR,7aS)-octahydro-2H-isoindole-2-carbaldehyde
OpenEye OEToolkits	3.1.0.0	(3~{a}~{S},7~{a}~{R})-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindole-2-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=CN1CC2CCCCC2C1
InChI	InChI	1.06	InChI=1S/C9H15NO/c11-7-10-5-8-3-1-2-4-9(8)6-10/h7-9H,1-6H2/t8-,9+
InChIKey	InChI	1.06	ZBUZLQFBJLHZJJ-DTORHVGOSA-N
SMILES_CANONICAL	CACTVS	3.385	O=CN1C[C@H]2CCCC[C@H]2C1
SMILES	CACTVS	3.385	O=CN1C[CH]2CCCC[CH]2C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1CC[C@H]2CN(C[C@H]2C1)C=O
SMILES	OpenEye OEToolkits	3.1.0.0	C1CCC2CN(CC2C1)C=O