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

C27H40N2O4S — CID 70176616

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 70176616) has the molecular formula C27H40N2O4S and a molecular weight of 488.69 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid
• PubChem CID: 70176616
• Molecular Formula: C27H40N2O4S
• Molecular Weight: 488.69 g/mol
• Exact Mass: 488.27
• IUPAC Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid
• SMILES: CCCSCCCN1CCC(CC[C@H](O)c2ccnc3ccc(OC)cc23)C(CCC(=O)O)C1
• InChI: InChI=1S/C27H40N2O4S/c1-3-16-34-17-4-14-29-15-12-20(21(19-29)6-10-27(31)32)5-9-26(30)23-11-13-28-25-8-7-22(33-2)18-24(23)25/h7-8,11,13,18,20-21,26,30H,3-6,9-10,12,14-17,19H2,1-2H3,(H,31,32)/t20?,21?,26-/m0/s1
• InChIKey: VTJZZQZKADLANC-NSOLWDIASA-N
• XLogP: 5.39
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.69
LogP ≤ 5	5.39
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-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid (CID 70176616) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid is CCCSCCCN1CCC(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-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid?

The InChIKey is VTJZZQZKADLANC-NSOLWDIASA-N. The full InChI is InChI=1S/C27H40N2O4S/c1-3-16-34-17-4-14-29-15-12-20(21(19-29)6-10-27(31)32)5-9-26(30)23-11-13-28-25-8-7-22(33-2)18-24(23)25/h7-8,11,13,18,20-21,26,30H,3-6,9-10,12,14-17,19H2,1-2H3,(H,31,32)/t20?,21?,26-/m0/s1.

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 488.69 g/mol, XLogP of 5.39, 14 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-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70176616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).