2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid

C26H28N2O4 — CID 90154939

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid
SMILESCOc1cccc(C2CCCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)C2)c1
InChIInChI=1S/C26H28N2O4/c1-17-9-10-18(2)28(17)24-15-20(11-12-23(24)26(30)31)25(29)27-13-5-7-21(16-27)19-6-4-8-22(14-19)32-3/h4,6,8-12,14-15,21H,5,7,13,16H2,1-3H3,(H,30,31)
InChIKeyCOVVPHMFIIRCCC-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.82
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid (PubChem CID 90154939) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid
PubChem CID90154939
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid
SMILESCOc1cccc(C2CCCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)C2)c1
InChIInChI=1S/C26H28N2O4/c1-17-9-10-18(2)28(17)24-15-20(11-12-23(24)26(30)31)25(29)27-13-5-7-21(16-27)19-6-4-8-22(14-19)32-3/h4,6,8-12,14-15,21H,5,7,13,16H2,1-3H3,(H,30,31)
InChIKeyCOVVPHMFIIRCCC-UHFFFAOYSA-N
XLogP4.82
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide
CID 118443974
2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid
CID 144620713
2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide
CID 90154644
N-(benzenesulfonyl)-2-(2,5-dimethylpyrrol-1-yl)benzamide;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;N-cyclopropylsulfonyl-2-(2,5-dimethylpyrrol-1-yl)benzamide;2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[3-(4-methoxyphenyl)piperidine-1-carbonyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide;2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpiperidine-1-carbonyl)benzoic acid;1-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-methylsulfonylethanone
CID 158733504
1-[(3R)-3-(3-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 10753027
[1-(3-methoxybenzoyl)piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394605
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
N-cyclopentyl-3-[1-(4-methoxybenzoyl)piperidin-3-yl]benzamide
CID 46333939
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid (CID 90154939) is 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid is COc1cccc(C2CCCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)C2)c1.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid?
The InChIKey is COVVPHMFIIRCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17-9-10-18(2)28(17)24-15-20(11-12-23(24)26(30)31)25(29)27-13-5-7-21(16-27)19-6-4-8-22(14-19)32-3/h4,6,8-12,14-15,21H,5,7,13,16H2,1-3H3,(H,30,31).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 90154939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).