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

C28H36N4O4S — CID 70172593

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 70172593) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
• PubChem CID: 70172593
• Molecular Formula: C28H36N4O4S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ccncn4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H36N4O4S/c1-36-22-5-6-25-24(17-22)23(9-13-30-25)26(33)7-3-20-11-15-32(18-21(20)4-8-28(34)35)14-2-16-37-27-10-12-29-19-31-27/h5-6,9-10,12-13,17,19-21,26,33H,2-4,7-8,11,14-16,18H2,1H3,(H,34,35)/t20?,21?,26-/m0/s1
• InChIKey: IZCDMKSIJVYXBU-NSOLWDIASA-N
• XLogP: 4.83
• TPSA: 108.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid (CID 70172593) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ccncn4)CC3CCC(=O)O)c2c1.

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

The InChIKey is IZCDMKSIJVYXBU-NSOLWDIASA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-36-22-5-6-25-24(17-22)23(9-13-30-25)26(33)7-3-20-11-15-32(18-21(20)4-8-28(34)35)14-2-16-37-27-10-12-29-19-31-27/h5-6,9-10,12-13,17,19-21,26,33H,2-4,7-8,11,14-16,18H2,1H3,(H,34,35)/t20?,21?,26-/m0/s1.

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 524.69 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-4-ylsulfanylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).