ISDA: 9RA4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JEA

IUPAC Name: 1-cyclobutylisoquinoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(C3CCC3)nccc2c1

InChI: InChI=1S/C13H13N/c1-2-7-12-10(4-1)8-9-14-13(12)11-5-3-6-11/h1-2,4,7-9,11H,3,5-6H2

InChI Key: RIFUYXSWZIIMFY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H13 N

Molecular weight: 183.249

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-cyclobutylisoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H13N/c1-2-7-12-10(4-1)8-9-14-13(12)11-5-3-6-11/h1-2,4,7-9,11H,3,5-6H2
InChIKey	InChI	1.06	RIFUYXSWZIIMFY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CC(C1)c2nccc3ccccc23
SMILES	CACTVS	3.385	C1CC(C1)c2nccc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)ccnc2C3CCC3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)ccnc2C3CCC3

Chemical Database Mapping

Database	Reference ID
PubChem	154364844