Summary

IMPPAT Phytochemical identifier: IMPHY006392

Phytochemical name: 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

Synonymous chemical names:
tetrahydropapaverine

External chemical identifiers:
CID:5418, ChEMBL:CHEMBL160919, SureChEMBL:SCHEMBL1076975

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Chemical structure information

SMILES:
COc1cc(ccc1OC)CC1NCCc2c1cc(OC)c(c2)OC

InChI:
InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3

InChIKey:
YXWQTVWJNHKSCC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))CCNCCcc6ccOC))cc6)OC

Functional groups:
CNC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.737

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Chemical structure download