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

C31H40N2O4S — CID 70175078

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

3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid (PubChem CID 70175078) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70175078
• Molecular Formula: C31H40N2O4S
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.27
• IUPAC Name: 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CCCSc4cccc(C)c4)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C31H40N2O4S/c1-22-5-3-6-26(19-22)38-18-4-16-33-17-14-23(24(21-33)8-12-31(35)36)7-11-30(34)27-13-15-32-29-10-9-25(37-2)20-28(27)29/h3,5-6,9-10,13,15,19-20,23-24,30,34H,4,7-8,11-12,14,16-18,21H2,1-2H3,(H,35,36)/t23?,24-,30-/m1/s1
• InChIKey: IYJMETKMQNOUQU-BRIBSHKJSA-N
• XLogP: 6.35
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
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-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid (CID 70175078) is 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CCCSc4cccc(C)c4)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is IYJMETKMQNOUQU-BRIBSHKJSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-22-5-3-6-26(19-22)38-18-4-16-33-17-14-23(24(21-33)8-12-31(35)36)7-11-30(34)27-13-15-32-29-10-9-25(37-2)20-28(27)29/h3,5-6,9-10,13,15,19-20,23-24,30,34H,4,7-8,11-12,14,16-18,21H2,1-2H3,(H,35,36)/t23?,24-,30-/m1/s1.

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

3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid has a molecular weight of 536.74 g/mol, XLogP of 6.35, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).