6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid

C28H30N2O3 — CID 110162010

IUPAC6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2CCCN2C(=O)CCc2ccccc2)nc1CCCc1ccccc1
InChIInChI=1S/C28H30N2O3/c31-27(19-16-22-11-5-2-6-12-22)30-20-8-15-26(30)25-18-17-23(28(32)33)24(29-25)14-7-13-21-9-3-1-4-10-21/h1-6,9-12,17-18,26H,7-8,13-16,19-20H2,(H,32,33)
InChIKeyCQVNGZPZHLPDEF-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.25
Rot. Bonds9

About 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid

6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid (PubChem CID 110162010) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
PubChem CID110162010
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2CCCN2C(=O)CCc2ccccc2)nc1CCCc1ccccc1
InChIInChI=1S/C28H30N2O3/c31-27(19-16-22-11-5-2-6-12-22)30-20-8-15-26(30)25-18-17-23(28(32)33)24(29-25)14-7-13-21-9-3-1-4-10-21/h1-6,9-12,17-18,26H,7-8,13-16,19-20H2,(H,32,33)
InChIKeyCQVNGZPZHLPDEF-UHFFFAOYSA-N
XLogP5.25
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125022134
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125020957
2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162741
2-[2-(4-fluorophenyl)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 124961750
6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 129455743
2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162021
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 125024140
2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
CID 124970239
2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 129454525
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
3-phenyl-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 22586744
2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 129456548

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid (CID 110162010) is 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(C2CCCN2C(=O)CCc2ccccc2)nc1CCCc1ccccc1.
What is the InChIKey of 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
The InChIKey is CQVNGZPZHLPDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c31-27(19-16-22-11-5-2-6-12-22)30-20-8-15-26(30)25-18-17-23(28(32)33)24(29-25)14-7-13-21-9-3-1-4-10-21/h1-6,9-12,17-18,26H,7-8,13-16,19-20H2,(H,32,33).
What are the key properties of 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid has a molecular weight of 442.56 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 110162010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).