3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid

C26H38N2O4S — CID 70174562

About 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid (PubChem CID 70174562) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid
• PubChem CID: 70174562
• Molecular Formula: C26H38N2O4S
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.26
• IUPAC Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid
• SMILES: CCCSCCN1CCC(CC[C@H](O)c2ccnc3ccc(OC)cc23)C(CCC(=O)O)C1
• InChI: InChI=1S/C26H38N2O4S/c1-3-15-33-16-14-28-13-11-19(20(18-28)5-9-26(30)31)4-8-25(29)22-10-12-27-24-7-6-21(32-2)17-23(22)24/h6-7,10,12,17,19-20,25,29H,3-5,8-9,11,13-16,18H2,1-2H3,(H,30,31)/t19?,20?,25-/m0/s1
• InChIKey: AEWAHQXRGDYZQA-FGJIOPLASA-N
• XLogP: 5.00
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid (CID 70174562) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid is CCCSCCN1CCC(CC[C@H](O)c2ccnc3ccc(OC)cc23)C(CCC(=O)O)C1.

What is the InChIKey of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid?

The InChIKey is AEWAHQXRGDYZQA-FGJIOPLASA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-3-15-33-16-14-28-13-11-19(20(18-28)5-9-26(30)31)4-8-25(29)22-10-12-27-24-7-6-21(32-2)17-23(22)24/h6-7,10,12,17,19-20,25,29H,3-5,8-9,11,13-16,18H2,1-2H3,(H,30,31)/t19?,20?,25-/m0/s1.

What are the key properties of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid?

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid has a molecular weight of 474.67 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).