3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid

C29H37N3O4S — CID 70174175

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

3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 70174175) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
• PubChem CID: 70174175
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CCCSc4ccccn4)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H37N3O4S/c1-36-23-8-9-26-25(19-23)24(12-15-30-26)27(33)10-6-21-13-17-32(20-22(21)7-11-29(34)35)16-4-18-37-28-5-2-3-14-31-28/h2-3,5,8-9,12,14-15,19,21-22,27,33H,4,6-7,10-11,13,16-18,20H2,1H3,(H,34,35)/t21?,22-,27-/m1/s1
• InChIKey: JRLNKAPNIKQDCD-WUYOWBIRSA-N
• XLogP: 5.44
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	5.44
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-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid (CID 70174175) is 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CCCSc4ccccn4)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is JRLNKAPNIKQDCD-WUYOWBIRSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-36-23-8-9-26-25(19-23)24(12-15-30-26)27(33)10-6-21-13-17-32(20-22(21)7-11-29(34)35)16-4-18-37-28-5-2-3-14-31-28/h2-3,5,8-9,12,14-15,19,21-22,27,33H,4,6-7,10-11,13,16-18,20H2,1H3,(H,34,35)/t21?,22-,27-/m1/s1.

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

3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 523.70 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).