3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

C21H24N2O4 — CID 56890617

IUPAC3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1cc(C)n(C)c(=O)c1C(=O)N1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C21H24N2O4/c1-13-9-14(2)22(3)19(24)18(13)20(25)23-8-7-16(12-23)10-15-5-4-6-17(11-15)21(26)27/h4-6,9,11,16H,7-8,10,12H2,1-3H3,(H,26,27)
InChIKeyALGJGFVXYVDFII-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.41
Rot. Bonds4

About 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56890617) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56890617
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1cc(C)n(C)c(=O)c1C(=O)N1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C21H24N2O4/c1-13-9-14(2)22(3)19(24)18(13)20(25)23-8-7-16(12-23)10-15-5-4-6-17(11-15)21(26)27/h4-6,9,11,16H,7-8,10,12H2,1-3H3,(H,26,27)
InChIKeyALGJGFVXYVDFII-UHFFFAOYSA-N
XLogP2.41
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998
4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70733490
3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95727206
3-[[1-(4-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 56911925
3-[3-(5-benzyl-2-pyridinyl)piperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
CID 110264100
3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 97190025
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56882018

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 56890617) is 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is ALGJGFVXYVDFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-9-14(2)22(3)19(24)18(13)20(25)23-8-7-16(12-23)10-15-5-4-6-17(11-15)21(26)27/h4-6,9,11,16H,7-8,10,12H2,1-3H3,(H,26,27).
What are the key properties of 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56890617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).