Summary

IMPPAT Phytochemical identifier: IMPHY014071

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

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

External chemical identifiers:
CID:5319811, ZINC:ZINC000001554395, SureChEMBL:SCHEMBL5463807, MolPort-005-945-792

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Chemical structure information

SMILES:
CCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2

InChI:
InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3

InChIKey:
ZLIHBZFNMQLPOT-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCccc=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: 0.343

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Chemical structure download