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

C29H42N2O3S — CID 22453246

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

3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22453246) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is 3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22453246
• Molecular Formula: C29H42N2O3S
• Molecular Weight: 498.73 g/mol
• Exact Mass: 498.29
• IUPAC Name: 3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CCCSC4CCCC4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H42N2O3S/c1-34-25-11-12-28-27(20-25)23(14-16-30-28)7-4-6-22-15-18-31(21-24(22)10-13-29(32)33)17-5-19-35-26-8-2-3-9-26/h11-12,14,16,20,22,24,26H,2-10,13,15,17-19,21H2,1H3,(H,32,33)
• InChIKey: MOLMHTLPKIWFAS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.73
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 22453246) is 3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCCSC4CCCC4)CC3CCC(=O)O)c2c1.

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

The InChIKey is MOLMHTLPKIWFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3S/c1-34-25-11-12-28-27(20-25)23(14-16-30-28)7-4-6-22-15-18-31(21-24(22)10-13-29(32)33)17-5-19-35-26-8-2-3-9-26/h11-12,14,16,20,22,24,26H,2-10,13,15,17-19,21H2,1H3,(H,32,33).

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

3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 498.73 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22453246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).