Summary

IMPPAT Phytochemical identifier: IMPHY017453

Phytochemical name: 5-(2-Cyclohexylethyl)-2-pyridinecarboxylic acid

Synonymous chemical names:
5-(2-cyclohexylethyl)-2-pyridine carboxylic acid

External chemical identifiers:
CID:544157, SureChEMBL:SCHEMBL11047112

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Chemical structure information

SMILES:
OC(=O)c1ccc(cn1)CCC1CCCCC1

InChI:
InChI=1S/C14H19NO2/c16-14(17)13-9-8-12(10-15-13)7-6-11-4-2-1-3-5-11/h8-11H,1-7H2,(H,16,17)

InChIKey:
BZDSBEBHOHGLIT-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccn6))CCCCCCCC6

Functional groups:
cC(=O)O, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cncc(CCC2CCCCC2)c1

Scaffold Graph/Node level:
C1CCC(CCC2CCCNC2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.083

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Chemical structure download