ISDA: 9G1M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 2CK

IUPAC Name: 1,2,3,4-tetrahydroisoquinoline

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CCNC2

InChI: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2

InChI Key: UWYZHKAOTLEWKK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H11 N

Molecular weight: 133.190

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1,2,3,4-tetrahydroisoquinoline
OpenEye OEToolkits	1.7.6	1,2,3,4-tetrahydroisoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc2c(c1)CNCC2
InChI	InChI	1.03	InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
InChIKey	InChI	1.03	UWYZHKAOTLEWKK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1Cc2ccccc2CN1
SMILES	CACTVS	3.385	C1Cc2ccccc2CN1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CCNC2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CCNC2

Chemical Database Mapping