(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid

C28H34N2O5S — CID 70177047

About (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid (PubChem CID 70177047) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
• PubChem CID: 70177047
• Molecular Formula: C28H34N2O5S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.22
• IUPAC Name: (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccccc4OC)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H34N2O5S/c1-34-20-8-9-24-22(17-20)21(11-13-29-24)25(31)10-7-19-12-14-30(18-23(19)28(32)33)15-16-36-27-6-4-3-5-26(27)35-2/h3-6,8-9,11,13,17,19,23,25,31H,7,10,12,14-16,18H2,1-2H3,(H,32,33)/t19-,23+,25+/m1/s1
• InChIKey: SMZWHFLEFSTPGA-VPHKFGTKSA-N
• XLogP: 4.88
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid (CID 70177047) is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccccc4OC)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid?

The InChIKey is SMZWHFLEFSTPGA-VPHKFGTKSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-34-20-8-9-24-22(17-20)21(11-13-29-24)25(31)10-7-19-12-14-30(18-23(19)28(32)33)15-16-36-27-6-4-3-5-26(27)35-2/h3-6,8-9,11,13,17,19,23,25,31H,7,10,12,14-16,18H2,1-2H3,(H,32,33)/t19-,23+,25+/m1/s1.

What are the key properties of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid has a molecular weight of 510.66 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70177047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).