3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid

C29H37FN4O3 — CID 139999708

About 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid

3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid (PubChem CID 139999708) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
• PubChem CID: 139999708
• Molecular Formula: C29H37FN4O3
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.28
• IUPAC Name: 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4ccnnc4)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H37FN4O3/c1-37-24-7-9-28-26(18-24)25(12-14-31-28)27(30)8-5-22-13-17-34(20-23(22)6-10-29(35)36)16-3-2-4-21-11-15-32-33-19-21/h7,9,11-12,14-15,18-19,22-23,27H,2-6,8,10,13,16-17,20H2,1H3,(H,35,36)/t22-,23+,27?/m1/s1
• InChIKey: FWYIHWZCWFGCLE-ASPAYWPZSA-N
• XLogP: 5.65
• TPSA: 88.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
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-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid (CID 139999708) is 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4ccnnc4)C[C@@H]3CCC(=O)O)c2c1.

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

The InChIKey is FWYIHWZCWFGCLE-ASPAYWPZSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-37-24-7-9-28-26(18-24)25(12-14-31-28)27(30)8-5-22-13-17-34(20-23(22)6-10-29(35)36)16-3-2-4-21-11-15-32-33-19-21/h7,9,11-12,14-15,18-19,22-23,27H,2-6,8,10,13,16-17,20H2,1H3,(H,35,36)/t22-,23+,27?/m1/s1.

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

3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid has a molecular weight of 508.64 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 139999708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).