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

C28H34N2O4S — CID 70174330

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

(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70174330) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is (3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70174330
• Molecular Formula: C28H34N2O4S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.22
• IUPAC Name: (3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1cccc(SCCN2CC[C@@H](CCCc3ccnc4ccc(OC)cc34)[C@@H](C(=O)O)C2)c1
• InChI: InChI=1S/C28H34N2O4S/c1-33-22-7-4-8-24(17-22)35-16-15-30-14-12-21(26(19-30)28(31)32)6-3-5-20-11-13-29-27-10-9-23(34-2)18-25(20)27/h4,7-11,13,17-18,21,26H,3,5-6,12,14-16,19H2,1-2H3,(H,31,32)/t21-,26+/m1/s1
• InChIKey: XNOXDYLWVHWLIB-RLWLMLJZSA-N
• XLogP: 5.39
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70174330) is (3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1cccc(SCCN2CC[C@@H](CCCc3ccnc4ccc(OC)cc34)[C@@H](C(=O)O)C2)c1.

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

The InChIKey is XNOXDYLWVHWLIB-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-33-22-7-4-8-24(17-22)35-16-15-30-14-12-21(26(19-30)28(31)32)6-3-5-20-11-13-29-27-10-9-23(34-2)18-25(20)27/h4,7-11,13,17-18,21,26H,3,5-6,12,14-16,19H2,1-2H3,(H,31,32)/t21-,26+/m1/s1.

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

(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 494.66 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70174330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).