Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009205

Phytochemical name: Isoquinoline

Synonymous chemical names:
isoquinoline

External chemical identifiers:
CID:CID_8405, ChEMBL:CHEMBL12315, ChEBI:CHEBI:16092, ZINC:ZINC000000896098, FDASRS:JGX76Y85M6, SureChEMBL:SCHEMBL2491, MolPort-046-864-779

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Chemical structure information

SMILES:
c1ccc2c(c1)cncc2

InChI:
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

InChIKey:
AWJUIBRHMBBTKR-UHFFFAOYSA-N

DeepSMILES:
cccccc6)cncc6

Functional groups:
cnc

Link to spectral information:
MSBNK-Keio_Univ-KO003256, MSBNK-Keio_Univ-KO003255, MSBNK-Keio_Univ-KO003253, MSBNK-Keio_Univ-KO003252, MSBNK-Keio_Univ-KO003254

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2cnccc2c1

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: Isoquinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP-Likeness score: -0.728

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Chemical structure download