ISDA: 9WQ5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EYD

IUPAC Name: 3-piperazin-1-yl-5,6,7,8-tetrahydroisoquinoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCNCC2)cc2c1CCCC2

InChI: InChI=1S/C13H19N3/c1-2-4-12-10-15-13(9-11(12)3-1)16-7-5-14-6-8-16/h9-10,14H,1-8H2

InChI Key: IPQHEOUVJXLYMR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H19 N3

Molecular weight: 217.310

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-piperazin-1-yl-5,6,7,8-tetrahydroisoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H19N3/c1-2-4-12-10-15-13(9-11(12)3-1)16-7-5-14-6-8-16/h9-10,14H,1-8H2
InChIKey	InChI	1.06	IPQHEOUVJXLYMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCc2cc(ncc2C1)N3CCNCC3
SMILES	CACTVS	3.385	C1CCc2cc(ncc2C1)N3CCNCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c2c(cnc1N3CCNCC3)CCCC2
SMILES	OpenEye OEToolkits	2.0.7	c1c2c(cnc1N3CCNCC3)CCCC2