ISDA: 9DN8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BED

IUPAC Name: (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@@H]2NCCc3ccccc32)cc1

InChI: InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1

InChI Key: PRTRSEDVLBBFJZ-HNNXBMFYSA-N

Physiochemical Descriptor:

Formula: C15 H15 N

Molecular weight: 209.286

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
OpenEye OEToolkits	3.1.0.0	(1~{S})-1-phenyl-1,2,3,4-tetrahydroisoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	c1ccc2CCNC(c2c1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1
InChIKey	InChI	1.06	PRTRSEDVLBBFJZ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1Cc2ccccc2[C@@H](N1)c3ccccc3
SMILES	CACTVS	3.385	C1Cc2ccccc2[CH](N1)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@H]2c3ccccc3CCN2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2c3ccccc3CCN2

Chemical Database Mapping