5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid

C22H27N3O4 — CID 131897342

IUPAC5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
SMILESCN1CCC(C)(CNC(=O)c2cn(CCc3ccccc3)cc(C(=O)O)c2=O)C1
InChIInChI=1S/C22H27N3O4/c1-22(9-11-24(2)15-22)14-23-20(27)17-12-25(13-18(19(17)26)21(28)29)10-8-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyLMISNZBGRFQANF-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.86
Rot. Bonds7

About 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid

5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid (PubChem CID 131897342) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
PubChem CID131897342
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
SMILESCN1CCC(C)(CNC(=O)c2cn(CCc3ccccc3)cc(C(=O)O)c2=O)C1
InChIInChI=1S/C22H27N3O4/c1-22(9-11-24(2)15-22)14-23-20(27)17-12-25(13-18(19(17)26)21(28)29)10-8-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyLMISNZBGRFQANF-UHFFFAOYSA-N
XLogP1.86
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-oxo-4-(2-phenylethyl)piperazine-1-carboxamide
CID 119060645
5-N-methyl-4-oxo-1-(2-phenylethyl)-3-N-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 42540345
5-N-ethyl-3-N-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
CID 42368833
2-(3-aminophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]acetamide
CID 107162880
N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 99997704
3-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
CID 26332016
5-N-ethyl-4-oxo-1-(2-phenylethyl)-3-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-3,5-dicarboxamide
CID 25290308
1-benzyl-5-N-[(1-hydroxycyclohexyl)methyl]-4-oxo-3-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 26336289
1-benzyl-5-N-ethyl-4-oxo-3-N-[(1-phenylcyclohexyl)methyl]pyridine-3,5-dicarboxamide
CID 26403133
2,4-diamino-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
CID 107162906
4-cyano-N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-4-phenylpiperidine-1-carboxamide
CID 126451846
N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 126450581

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid (CID 131897342) is 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid is CN1CCC(C)(CNC(=O)c2cn(CCc3ccccc3)cc(C(=O)O)c2=O)C1.
What is the InChIKey of 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid?
The InChIKey is LMISNZBGRFQANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(9-11-24(2)15-22)14-23-20(27)17-12-25(13-18(19(17)26)21(28)29)10-8-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid?
5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethylpyrrolidin-3-yl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 131897342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).