(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

C22H22N2O2 — CID 167885486

IUPAC(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc2cc(CN3C[C@H](C(=O)O)[C@@H](c4ccccc4)C3)ccc2n1
InChIInChI=1S/C22H22N2O2/c1-15-7-9-18-11-16(8-10-21(18)23-15)12-24-13-19(20(14-24)22(25)26)17-5-3-2-4-6-17/h2-11,19-20H,12-14H2,1H3,(H,25,26)/t19-,20+/m1/s1
InChIKeyIAAWCLKUXMMCDV-UXHICEINSA-N
MW346.43 g/mol
LogP3.84
Rot. Bonds4

About (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 167885486) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID167885486
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc2cc(CN3C[C@H](C(=O)O)[C@@H](c4ccccc4)C3)ccc2n1
InChIInChI=1S/C22H22N2O2/c1-15-7-9-18-11-16(8-10-21(18)23-15)12-24-13-19(20(14-24)22(25)26)17-5-3-2-4-6-17/h2-11,19-20H,12-14H2,1H3,(H,25,26)/t19-,20+/m1/s1
InChIKeyIAAWCLKUXMMCDV-UXHICEINSA-N
XLogP3.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 167885486) is (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is Cc1ccc2cc(CN3C[C@H](C(=O)O)[C@@H](c4ccccc4)C3)ccc2n1.
What is the InChIKey of (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is IAAWCLKUXMMCDV-UXHICEINSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-7-9-18-11-16(8-10-21(18)23-15)12-24-13-19(20(14-24)22(25)26)17-5-3-2-4-6-17/h2-11,19-20H,12-14H2,1H3,(H,25,26)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167885486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).