3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C31H39FN2O4 — CID 70173436

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

3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70173436) has the molecular formula C31H39FN2O4 and a molecular weight of 522.66 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70173436
• Molecular Formula: C31H39FN2O4
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.29
• IUPAC Name: 3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CCCCc4ccc(F)cc4)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C31H39FN2O4/c1-38-26-11-12-29-28(20-26)27(15-17-33-29)30(35)13-7-23-16-19-34(21-24(23)8-14-31(36)37)18-3-2-4-22-5-9-25(32)10-6-22/h5-6,9-12,15,17,20,23-24,30,35H,2-4,7-8,13-14,16,18-19,21H2,1H3,(H,36,37)/t23?,24-,30-/m1/s1
• InChIKey: CKMZRJNDTVATLM-BRIBSHKJSA-N
• XLogP: 6.02
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
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-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70173436) is 3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CCCCc4ccc(F)cc4)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is CKMZRJNDTVATLM-BRIBSHKJSA-N. The full InChI is InChI=1S/C31H39FN2O4/c1-38-26-11-12-29-28(20-26)27(15-17-33-29)30(35)13-7-23-16-19-34(21-24(23)8-14-31(36)37)18-3-2-4-22-5-9-25(32)10-6-22/h5-6,9-12,15,17,20,23-24,30,35H,2-4,7-8,13-14,16,18-19,21H2,1H3,(H,36,37)/t23?,24-,30-/m1/s1.

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

3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 522.66 g/mol, XLogP of 6.02, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[4-(4-fluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70173436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).