3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid

C28H37FN4O3S — CID 70175583

About 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid (PubChem CID 70175583) has the molecular formula C28H37FN4O3S and a molecular weight of 528.69 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70175583
• Molecular Formula: C28H37FN4O3S
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.26
• IUPAC Name: 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4nccn4C)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H37FN4O3S/c1-32-16-13-31-28(32)37-17-3-14-33-15-11-20(21(19-33)5-9-27(34)35)4-7-25(29)23-10-12-30-26-8-6-22(36-2)18-24(23)26/h6,8,10,12-13,16,18,20-21,25H,3-5,7,9,11,14-15,17,19H2,1-2H3,(H,34,35)/t20-,21-,25-/m1/s1
• InChIKey: FSDBMTAUTKVBCT-DNRQZRRGSA-N
• XLogP: 5.75
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid (CID 70175583) is 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4nccn4C)C[C@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid?

The InChIKey is FSDBMTAUTKVBCT-DNRQZRRGSA-N. The full InChI is InChI=1S/C28H37FN4O3S/c1-32-16-13-31-28(32)37-17-3-14-33-15-11-20(21(19-33)5-9-27(34)35)4-7-25(29)23-10-12-30-26-8-6-22(36-2)18-24(23)26/h6,8,10,12-13,16,18,20-21,25H,3-5,7,9,11,14-15,17,19H2,1-2H3,(H,34,35)/t20-,21-,25-/m1/s1.

What are the key properties of 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid?

3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid has a molecular weight of 528.69 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).