3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid

C30H38FN3O3 — CID 70172665

About 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid (PubChem CID 70172665) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid
• PubChem CID: 70172665
• Molecular Formula: C30H38FN3O3
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.29
• IUPAC Name: 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](F)CCC3CCN(CCCCc4ccccn4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H38FN3O3/c1-37-25-10-12-29-27(20-25)26(14-17-33-29)28(31)11-8-22-15-19-34(21-23(22)9-13-30(35)36)18-5-3-7-24-6-2-4-16-32-24/h2,4,6,10,12,14,16-17,20,22-23,28H,3,5,7-9,11,13,15,18-19,21H2,1H3,(H,35,36)/t22?,23?,28-/m0/s1
• InChIKey: YFHHCABTLWRBSK-BSYJTBJZSA-N
• XLogP: 6.26
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	6.26
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-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid (CID 70172665) is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCCCc4ccccn4)CC3CCC(=O)O)c2c1.

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

The InChIKey is YFHHCABTLWRBSK-BSYJTBJZSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-37-25-10-12-29-27(20-25)26(14-17-33-29)28(31)11-8-22-15-19-34(21-23(22)9-13-30(35)36)18-5-3-7-24-6-2-4-16-32-24/h2,4,6,10,12,14,16-17,20,22-23,28H,3,5,7-9,11,13,15,18-19,21H2,1H3,(H,35,36)/t22?,23?,28-/m0/s1.

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

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid has a molecular weight of 507.65 g/mol, XLogP of 6.26, 13 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-(4-pyridin-2-ylbutyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).