Summary

IMPPAT Phytochemical identifier: IMPHY005666

Phytochemical name: 1,3-Dibenzylisoquinoline

Synonymous chemical names:
bisbenzylisoquinoline

External chemical identifiers:
CID:22169421, SureChEMBL:SCHEMBL1682210

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Chemical structure information

SMILES:
c1ccc(cc1)Cc1nc(Cc2ccccc2)c2c(c1)cccc2

InChI:
InChI=1S/C23H19N/c1-3-9-18(10-4-1)15-21-17-20-13-7-8-14-22(20)23(24-21)16-19-11-5-2-6-12-19/h1-14,17H,15-16H2

InChIKey:
BJWWOUUGCAPHOV-UHFFFAOYSA-N

DeepSMILES:
cccccc6))CcncCcccccc6)))))))ccc6)cccc6

Functional groups:
cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2cc3ccccc3c(Cc3ccccc3)n2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CC3CCCCC3C(CC3CCCCC3)N2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3C(CC3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Pyrazine and Piperazine alkaloids

NP-Likeness score: -0.268

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Chemical structure download