4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C20H31N3O3 — CID 118786993

IUPAC4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)NCCC1CCCCN1C1CCCC1
InChIInChI=1S/C20H31N3O3/c1-13-17(14(2)22-18(13)20(25)26)19(24)21-11-10-16-9-5-6-12-23(16)15-7-3-4-8-15/h15-16,22H,3-12H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyHVKAGAAXGMENQG-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.25
Rot. Bonds6

About 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 118786993) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID118786993
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)NCCC1CCCCN1C1CCCC1
InChIInChI=1S/C20H31N3O3/c1-13-17(14(2)22-18(13)20(25)26)19(24)21-11-10-16-9-5-6-12-23(16)15-7-3-4-8-15/h15-16,22H,3-12H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyHVKAGAAXGMENQG-UHFFFAOYSA-N
XLogP3.25
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(2S)-1-cyclopentylpiperidin-2-yl]ethyl]-3,5-dimethylimidazole-4-carboxamide
CID 125161016
3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
CID 113466119
N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-3-methylsulfanylpropanamide;formic acid
CID 154909119
3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 114101644
4-acetyl-3,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)-1H-pyrrole-2-carboxamide
CID 119536524
3-(1-cycloheptylpiperidin-2-yl)propanoic acid
CID 65062233
1-[5-(2-ethylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 47101065
N-[(1-cyclohexylpiperidin-2-yl)methyl]acetamide
CID 70842242
4-acetyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 111429605
3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 106406185
2-methyl-N-[2-[(2S)-1-methylsulfonylpiperidin-2-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97436873
2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)ethanol
CID 75576493

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 118786993) is 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)NCCC1CCCCN1C1CCCC1.
What is the InChIKey of 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is HVKAGAAXGMENQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-13-17(14(2)22-18(13)20(25)26)19(24)21-11-10-16-9-5-6-12-23(16)15-7-3-4-8-15/h15-16,22H,3-12H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 361.49 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 118786993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).