Summary

IMPPAT Phytochemical identifier: IMPHY002519

Phytochemical name: 1-Methyl-2-nonylquinolin-4(1H)-one

Synonymous chemical names:
1-methyl-2-n-nonyl-4-quinolone

External chemical identifiers:
CID:13967189, ChEBI:174025, ZINC:ZINC000067903300, MolPort-005-944-713

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Chemical structure information

SMILES:
CCCCCCCCCc1cc(=O)c2c(n1C)cccc2

InChI:
InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3

InChIKey:
XIGBBPQAXHSVSN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCccc=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: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.376

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Chemical structure download