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

C29H38N4O3 — CID 22453935

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

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid (PubChem CID 22453935) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
• PubChem CID: 22453935
• Molecular Formula: C29H38N4O3
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.29
• IUPAC Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CCCCc4ccnnc4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H38N4O3/c1-36-26-9-10-28-27(19-26)24(13-15-30-28)7-4-6-23-14-18-33(21-25(23)8-11-29(34)35)17-3-2-5-22-12-16-31-32-20-22/h9-10,12-13,15-16,19-20,23,25H,2-8,11,14,17-18,21H2,1H3,(H,34,35)
• InChIKey: NUDVOFXKOOVGGS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 88.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	5.18
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-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid (CID 22453935) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCCCc4ccnnc4)CC3CCC(=O)O)c2c1.

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

The InChIKey is NUDVOFXKOOVGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-36-26-9-10-28-27(19-26)24(13-15-30-28)7-4-6-23-14-18-33(21-25(23)8-11-29(34)35)17-3-2-5-22-12-16-31-32-20-22/h9-10,12-13,15-16,19-20,23,25H,2-8,11,14,17-18,21H2,1H3,(H,34,35).

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

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid has a molecular weight of 490.65 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22453935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).