Summary

IMPPAT Phytochemical identifier: IMPHY012802

Phytochemical name: 1-Methyl-2-pentadecylquinolin-4-one

Synonymous chemical names:
1-methyl-2-pentadecyl-4(1h)-quinolone

External chemical identifiers:
CID:5319753, ChEMBL:CHEMBL1643844, ZINC:ZINC000066102694

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2

InChI:
InChI=1S/C25H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h16-17,19-21H,3-15,18H2,1-2H3

InChIKey:
YOXIQBPUPGISEN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCccc=O)ccn6C))cccc6

Functional groups:
c=O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc[nH]c2ccccc12

Scaffold Graph/Node level:
OC1CCNC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Quinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.292

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Chemical structure download