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

C27H35N3O5S — CID 70172368

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70172368) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70172368
• Molecular Formula: C27H35N3O5S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.23
• IUPAC Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ncco4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C27H35N3O5S/c1-34-21-5-6-24-23(17-21)22(9-11-28-24)25(31)7-3-19-10-14-30(18-20(19)4-8-26(32)33)13-2-16-36-27-29-12-15-35-27/h5-6,9,11-12,15,17,19-20,25,31H,2-4,7-8,10,13-14,16,18H2,1H3,(H,32,33)/t19?,20?,25-/m0/s1
• InChIKey: SPRRBBVCEZMCLL-FGJIOPLASA-N
• XLogP: 5.03
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	5.03
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-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid (CID 70172368) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ncco4)CC3CCC(=O)O)c2c1.

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

The InChIKey is SPRRBBVCEZMCLL-FGJIOPLASA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-34-21-5-6-24-23(17-21)22(9-11-28-24)25(31)7-3-19-10-14-30(18-20(19)4-8-26(32)33)13-2-16-36-27-29-12-15-35-27/h5-6,9,11-12,15,17,19-20,25,31H,2-4,7-8,10,13-14,16,18H2,1H3,(H,32,33)/t19?,20?,25-/m0/s1.

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 513.66 g/mol, XLogP of 5.03, 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-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).