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

C28H36N4O3S — CID 22455716

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

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 22455716) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
• PubChem CID: 22455716
• Molecular Formula: C28H36N4O3S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.25
• IUPAC Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CCCSc4cccnn4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H36N4O3S/c1-35-24-9-10-26-25(19-24)22(12-15-29-26)6-2-5-21-13-17-32(20-23(21)8-11-28(33)34)16-4-18-36-27-7-3-14-30-31-27/h3,7,9-10,12,14-15,19,21,23H,2,4-6,8,11,13,16-18,20H2,1H3,(H,33,34)
• InChIKey: ORUGVNILBDOVCV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 88.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	5.34
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-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid (CID 22455716) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCCSc4cccnn4)CC3CCC(=O)O)c2c1.

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

The InChIKey is ORUGVNILBDOVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-35-24-9-10-26-25(19-24)22(12-15-29-26)6-2-5-21-13-17-32(20-23(21)8-11-28(33)34)16-4-18-36-27-7-3-14-30-31-27/h3,7,9-10,12,14-15,19,21,23H,2,4-6,8,11,13,16-18,20H2,1H3,(H,33,34).

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

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 508.69 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22455716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).