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

C30H32F2N2O4 — CID 70174406

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

3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70174406) has the molecular formula C30H32F2N2O4 and a molecular weight of 522.59 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70174406
• Molecular Formula: C30H32F2N2O4
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.23
• IUPAC Name: 3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccc(F)cc4F)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H32F2N2O4/c1-38-24-8-9-28-26(18-24)25(12-14-33-28)29(35)10-5-20-13-16-34(19-22(20)6-11-30(36)37)15-2-3-21-4-7-23(31)17-27(21)32/h4,7-9,12,14,17-18,20,22,29,35H,5-6,10-11,13,15-16,19H2,1H3,(H,36,37)/t20?,22-,29-/m1/s1
• InChIKey: VEHDKLNDABRYDG-LSRMKTIUSA-N
• XLogP: 5.19
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70174406) is 3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-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-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccc(F)cc4F)C[C@H]3CCC(=O)O)c2c1.

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

The InChIKey is VEHDKLNDABRYDG-LSRMKTIUSA-N. The full InChI is InChI=1S/C30H32F2N2O4/c1-38-24-8-9-28-26(18-24)25(12-14-33-28)29(35)10-5-20-13-16-34(19-22(20)6-11-30(36)37)15-2-3-21-4-7-23(31)17-27(21)32/h4,7-9,12,14,17-18,20,22,29,35H,5-6,10-11,13,15-16,19H2,1H3,(H,36,37)/t20?,22-,29-/m1/s1.

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

3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 522.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[3-(2,4-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).