Summary

IMPPAT Phytochemical identifier: IMPHY006841

Phytochemical name: 1,2,3,4-Tetrahydroisoquinoline

Synonymous chemical names:
tetrahydroisoquinoline

External chemical identifiers:
CID:7046, ChEMBL:CHEMBL14346, ChEBI:125498, ZINC:ZINC000003860771, FDASRS:56W89FBX3E, SureChEMBL:SCHEMBL19085, MolPort-001-004-175

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Chemical structure information

SMILES:
N1CCc2c(C1)cccc2

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

InChIKey:
UWYZHKAOTLEWKK-UHFFFAOYSA-N

DeepSMILES:
NCCccC6)cccc6

Functional groups:
CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2

Scaffold Graph/Node level:
C1CCC2CNCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.037

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Chemical structure download