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

C28H36N2O5S — CID 70173933

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

3-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70173933) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is 3-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70173933
• Molecular Formula: C28H36N2O5S
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.23
• IUPAC Name: 3-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ccoc4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H36N2O5S/c1-34-22-5-6-26-25(17-22)24(9-12-29-26)27(31)7-3-20-10-14-30(18-21(20)4-8-28(32)33)13-2-16-36-23-11-15-35-19-23/h5-6,9,11-12,15,17,19-21,27,31H,2-4,7-8,10,13-14,16,18H2,1H3,(H,32,33)/t20?,21?,27-/m0/s1
• InChIKey: HZCOVWJTVYRLTI-HTLZXYJSSA-N
• XLogP: 5.64
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
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-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70173933) is 3-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ccoc4)CC3CCC(=O)O)c2c1.

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

The InChIKey is HZCOVWJTVYRLTI-HTLZXYJSSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-34-22-5-6-26-25(17-22)24(9-12-29-26)27(31)7-3-20-10-14-30(18-21(20)4-8-28(32)33)13-2-16-36-23-11-15-35-19-23/h5-6,9,11-12,15,17,19-21,27,31H,2-4,7-8,10,13-14,16,18H2,1H3,(H,32,33)/t20?,21?,27-/m0/s1.

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

3-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 512.67 g/mol, XLogP of 5.64, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(furan-3-ylsulfanyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70173933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).