methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate

C19H18ClN3O4 — CID 170422246

IUPACmethyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(=O)n(Cc2nc(CCc3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C19H18ClN3O4/c1-12-9-14(19(25)26-2)10-23(18(12)24)11-17-21-16(22-27-17)8-5-13-3-6-15(20)7-4-13/h3-4,6-7,9-10H,5,8,11H2,1-2H3
InChIKeyGSBOCTWSUCBVFU-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.81
Rot. Bonds6

About methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate

methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate (PubChem CID 170422246) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate
PubChem CID170422246
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namemethyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(=O)n(Cc2nc(CCc3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C19H18ClN3O4/c1-12-9-14(19(25)26-2)10-23(18(12)24)11-17-21-16(22-27-17)8-5-13-3-6-15(20)7-4-13/h3-4,6-7,9-10H,5,8,11H2,1-2H3
InChIKeyGSBOCTWSUCBVFU-UHFFFAOYSA-N
XLogP2.81
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

2-[1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxo-3-pyridinyl]acetonitrile
CID 170422283
5-bromo-3-chloro-1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazin-2-one
CID 170571424
methyl 5-chloro-1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 1485992
5-chloro-3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 170571458
3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
CID 126752238
1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethenyl-3-methylpyridin-2-one
CID 170571436
4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 169128998
methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate
CID 55537712
3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7-(methylamino)imidazo[5,1-f][1,2,4]triazin-4-one
CID 126752228
methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate
CID 72841117
6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
CID 126752132
3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile
CID 126752168

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate (CID 170422246) is methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate is COC(=O)c1cc(C)c(=O)n(Cc2nc(CCc3ccc(Cl)cc3)no2)c1.
What is the InChIKey of methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is GSBOCTWSUCBVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-12-9-14(19(25)26-2)10-23(18(12)24)11-17-21-16(22-27-17)8-5-13-3-6-15(20)7-4-13/h3-4,6-7,9-10H,5,8,11H2,1-2H3.
What are the key properties of methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate?
methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 387.82 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 170422246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).