3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid

C25H35FN2O3S — CID 70175442

About 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 70175442) has the molecular formula C25H35FN2O3S and a molecular weight of 462.63 g/mol. Its IUPAC name is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid
• PubChem CID: 70175442
• Molecular Formula: C25H35FN2O3S
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.24
• IUPAC Name: 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](F)CCC3CCN(CCCSC)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C25H35FN2O3S/c1-31-20-6-8-24-22(16-20)21(10-12-27-24)23(26)7-4-18-11-14-28(13-3-15-32-2)17-19(18)5-9-25(29)30/h6,8,10,12,16,18-19,23H,3-5,7,9,11,13-15,17H2,1-2H3,(H,29,30)/t18?,19?,23-/m0/s1
• InChIKey: BUTAYMYSUNBHTE-XWEVFREBSA-N
• XLogP: 5.59
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid (CID 70175442) is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCCSC)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid?

The InChIKey is BUTAYMYSUNBHTE-XWEVFREBSA-N. The full InChI is InChI=1S/C25H35FN2O3S/c1-31-20-6-8-24-22(16-20)21(10-12-27-24)23(26)7-4-18-11-14-28(13-3-15-32-2)17-19(18)5-9-25(29)30/h6,8,10,12,16,18-19,23H,3-5,7,9,11,13-15,17H2,1-2H3,(H,29,30)/t18?,19?,23-/m0/s1.

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

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 462.63 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).