2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid

C22H22N2O4 — CID 110097081

IUPAC2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCc1cc(=O)cc(C2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)[nH]1
InChIInChI=1S/C22H22N2O4/c1-14-11-15(25)12-19(23-14)20-7-4-10-24(20)13-16-8-9-21(28-16)17-5-2-3-6-18(17)22(26)27/h2-3,5-6,8-9,11-12,20H,4,7,10,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyPOXLSWPTKVSTOJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.98
Rot. Bonds5

About 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid

2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid (PubChem CID 110097081) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
PubChem CID110097081
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCc1cc(=O)cc(C2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)[nH]1
InChIInChI=1S/C22H22N2O4/c1-14-11-15(25)12-19(23-14)20-7-4-10-24(20)13-16-8-9-21(28-16)17-5-2-3-6-18(17)22(26)27/h2-3,5-6,8-9,11-12,20H,4,7,10,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyPOXLSWPTKVSTOJ-UHFFFAOYSA-N
XLogP3.98
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-methyl-4-(5-((1-(4-methylbenzyl)-2,5-dioxoimidazolidin-4-ylidene)methyl)furan-2-yl)benzoic acid
CID 5870615
2-Benzoylamino-3-(5-o-tolyl-furan-2-yl)-acrylic acid
CID 6480679
methyl 4-[5-(2-methoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3992501
(2R)-2-amino-3-[[5-[2-(methoxymethyl)phenyl]furan-2-carbonyl]amino]propanoic acid
CID 166632590
(3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 155453925
methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]uran-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2810783
2-[5-[[2-(4-Methoxyphenyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 146037660
Methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2811724
4-{5-[(Cyclopentylamino)methyl]furan-2-yl}benzoic acid
CID 17056042
1-[4-[[5-(4-cyclohexa-1,3,4,5-tetraen-1-yl-3-fluorophenyl)furan-2-yl]methylamino]cyclohexa-1,5-dien-1-yl]-N-methylpyrrolidin-3-amine
CID 142931872
ethyl 2-[3-fluoro-5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoate
CID 153321492
4-{5-[(Cyclohexylamino)methyl]furan-2-yl}benzoic acid
CID 17056020

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid (CID 110097081) is 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid is Cc1cc(=O)cc(C2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)[nH]1.
What is the InChIKey of 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The InChIKey is POXLSWPTKVSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-11-15(25)12-19(23-14)20-7-4-10-24(20)13-16-8-9-21(28-16)17-5-2-3-6-18(17)22(26)27/h2-3,5-6,8-9,11-12,20H,4,7,10,13H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 110097081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).