Summary

IMPPAT Phytochemical identifier: IMPHY016596

Phytochemical name: methyl 3-(7-chloro-4-hydroxy-2-oxo-2H-pyrido[1,2-a]pyrimidin-3-yl)-3-cyclohexylpropanoate

Synonymous chemical names:
cyclohexylpropanoate

External chemical identifiers:
CID:135636549, MolPort-028-854-026

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Chemical structure information

SMILES:
COC(=O)CC(c1c(O)nc2n(c1=O)cc(cc2)Cl)C1CCCCC1

InChI:
InChI=1S/C18H21ClN2O4/c1-25-15(22)9-13(11-5-3-2-4-6-11)16-17(23)20-14-8-7-12(19)10-21(14)18(16)24/h7-8,10-11,13,23H,2-6,9H2,1H3

InChIKey:
YAZLCRDQDWWPDS-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCccO)ncnc6=O))cccc6))Cl))))))))CCCCCC6

Functional groups:
COC(C)=O, c=O, cCl, cO, cn(c)c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(CC2CCCCC2)cnc2ccccn12

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)CNC2CCCCN21

Scaffold Graph level:
CC1C(CC2CCCCC2)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridopyrimidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.905

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Chemical structure download