methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate

C20H20N2O4 — CID 35500638

IUPACmethyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(=O)n(Cc2c(C)cc(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C20H20N2O4/c1-11-6-12(2)18(14(4)23)13(3)17(11)10-22-9-16(20(25)26-5)7-15(8-21)19(22)24/h6-7,9H,10H2,1-5H3
InChIKeyXRFYGUVBQGMVPA-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.68
Rot. Bonds4

About methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate

methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate (PubChem CID 35500638) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
PubChem CID35500638
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(=O)n(Cc2c(C)cc(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C20H20N2O4/c1-11-6-12(2)18(14(4)23)13(3)17(11)10-22-9-16(20(25)26-5)7-15(8-21)19(22)24/h6-7,9H,10H2,1-5H3
InChIKeyXRFYGUVBQGMVPA-UHFFFAOYSA-N
XLogP2.68
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate
CID 55537712
methyl 5-cyano-1-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methyl]-6-oxopyridine-3-carboxylate
CID 47091343
methyl 5-cyano-1-[(2S)-2,4-dicyanobutyl]-6-oxopyridine-3-carboxylate
CID 32543122
methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate
CID 55537711
methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate
CID 42942065
methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate
CID 33231892
methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
methyl 3-amino-5-cyano-4-methylbenzoate
CID 162342400
methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
CID 55578202
methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate
CID 47013483
methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 33231589
methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 51887108

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate (CID 35500638) is methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate is COC(=O)c1cc(C#N)c(=O)n(Cc2c(C)cc(C)c(C(C)=O)c2C)c1.
What is the InChIKey of methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate?
The InChIKey is XRFYGUVBQGMVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-11-6-12(2)18(14(4)23)13(3)17(11)10-22-9-16(20(25)26-5)7-15(8-21)19(22)24/h6-7,9H,10H2,1-5H3.
What are the key properties of methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate?
methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 35500638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).