5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid

C15H14N2O5 — CID 75464774

IUPAC5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1cn(CCc2ccccn2)cc(C(=O)O)c1=O
InChIInChI=1S/C15H14N2O5/c1-22-15(21)12-9-17(8-11(13(12)18)14(19)20)7-5-10-4-2-3-6-16-10/h2-4,6,8-9H,5,7H2,1H3,(H,19,20)
InChIKeyHIEBMBVGUOBGOD-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.97
Rot. Bonds5

About 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid

5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid (PubChem CID 75464774) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
PubChem CID75464774
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1cn(CCc2ccccn2)cc(C(=O)O)c1=O
InChIInChI=1S/C15H14N2O5/c1-22-15(21)12-9-17(8-11(13(12)18)14(19)20)7-5-10-4-2-3-6-16-10/h2-4,6,8-9H,5,7H2,1H3,(H,19,20)
InChIKeyHIEBMBVGUOBGOD-UHFFFAOYSA-N
XLogP0.97
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-6-methyl-3-[3-(2-pyridinyl)acryloyl]-2H-pyran-2-one
CID 135893755
(E)-Ethyl 3-oxo-2-(pyrid-2-yl)methylene-butanoate
CID 5375726
dimethyl 2'-chloro-4-oxo-4H-1,3'-bipyridine-3,5-dicarboxylate
CID 5303504
Dimethyl 4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 5305073
ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 5355500
Ethyl 3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 236026
1-Ethyl-4-oxo-6-pyridin-3-ylpyridine-3-carboxylic acid
CID 13209217
methyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 13861167
propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 14932168
1-Ethyl-4-oxo-6-pyridin-4-ylpyridine-3-carboxylic acid
CID 20262599
Prop-2-enyl 3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 53674923
Methyl 3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 53694971

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid (CID 75464774) is 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid is COC(=O)c1cn(CCc2ccccn2)cc(C(=O)O)c1=O.
What is the InChIKey of 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?
The InChIKey is HIEBMBVGUOBGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-22-15(21)12-9-17(8-11(13(12)18)14(19)20)7-5-10-4-2-3-6-16-10/h2-4,6,8-9H,5,7H2,1H3,(H,19,20).
What are the key properties of 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?
5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 75464774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).