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

C29H36N2O5S — CID 70176644

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

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid (PubChem CID 70176644) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
• PubChem CID: 70176644
• Molecular Formula: C29H36N2O5S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.23
• IUPAC Name: (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
• SMILES: COc1cccc(SCCCN2CC[C@@H](CCC(O)c3ccnc4ccc(OC)cc34)[C@@H](C(=O)O)C2)c1
• InChI: InChI=1S/C29H36N2O5S/c1-35-21-5-3-6-23(17-21)37-16-4-14-31-15-12-20(26(19-31)29(33)34)7-10-28(32)24-11-13-30-27-9-8-22(36-2)18-25(24)27/h3,5-6,8-9,11,13,17-18,20,26,28,32H,4,7,10,12,14-16,19H2,1-2H3,(H,33,34)/t20-,26+,28?/m1/s1
• InChIKey: HWTQZJIQHXKSFT-YUWRLMHASA-N
• XLogP: 5.27
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid (CID 70176644) is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid is COc1cccc(SCCCN2CC[C@@H](CCC(O)c3ccnc4ccc(OC)cc34)[C@@H](C(=O)O)C2)c1.

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

The InChIKey is HWTQZJIQHXKSFT-YUWRLMHASA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-35-21-5-3-6-23(17-21)37-16-4-14-31-15-12-20(26(19-31)29(33)34)7-10-28(32)24-11-13-30-27-9-8-22(36-2)18-25(24)27/h3,5-6,8-9,11,13,17-18,20,26,28,32H,4,7,10,12,14-16,19H2,1-2H3,(H,33,34)/t20-,26+,28?/m1/s1.

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

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid has a molecular weight of 524.68 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70176644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).