3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C31H40N2O4S — CID 70177643

About 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70177643) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70177643
• Molecular Formula: C31H40N2O4S
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.27
• IUPAC Name: 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc(SCCCN2CC[C@@H](CCCc3ccnc4ccc(OC)cc34)[C@@H](CCC(=O)O)C2)cc1
• InChI: InChI=1S/C31H40N2O4S/c1-36-26-8-11-28(12-9-26)38-20-4-18-33-19-16-23(25(22-33)7-14-31(34)35)5-3-6-24-15-17-32-30-13-10-27(37-2)21-29(24)30/h8-13,15,17,21,23,25H,3-7,14,16,18-20,22H2,1-2H3,(H,34,35)/t23-,25+/m1/s1
• InChIKey: GEYOECOCCZHXBE-NOZRDPDXSA-N
• XLogP: 6.56
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70177643) is 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc(SCCCN2CC[C@@H](CCCc3ccnc4ccc(OC)cc34)[C@@H](CCC(=O)O)C2)cc1.

What is the InChIKey of 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is GEYOECOCCZHXBE-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-36-26-8-11-28(12-9-26)38-20-4-18-33-19-16-23(25(22-33)7-14-31(34)35)5-3-6-24-15-17-32-30-13-10-27(37-2)21-29(24)30/h8-13,15,17,21,23,25H,3-7,14,16,18-20,22H2,1-2H3,(H,34,35)/t23-,25+/m1/s1.

What are the key properties of 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 536.74 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70177643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).