Summary

IMPPAT Phytochemical identifier: IMPHY008483

Phytochemical name: 6,7-Dimethoxy-1-methylisoquinoline

Synonymous chemical names:
nigellimine

External chemical identifiers:
CID:20725, ZINC:ZINC000001705987, SureChEMBL:SCHEMBL3974591

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Chemical structure information

SMILES:
COc1cc2c(C)nccc2cc1OC

InChI:
InChI=1S/C12H13NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h4-7H,1-3H3

InChIKey:
VBMZFACBWDZUSM-UHFFFAOYSA-N

DeepSMILES:
COccccC)nccc6cc%10OC

Functional groups:
cOC, cnc

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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 Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.042

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Chemical structure download