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

C30H32ClFN2O4 — CID 70177506

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

3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70177506) has the molecular formula C30H32ClFN2O4 and a molecular weight of 539.05 g/mol. Its IUPAC name is 3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70177506
• Molecular Formula: C30H32ClFN2O4
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.20
• IUPAC Name: 3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccc(F)c(Cl)c4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H32ClFN2O4/c1-38-23-7-9-28-25(18-23)24(12-14-33-28)29(35)10-5-21-13-16-34(19-22(21)6-11-30(36)37)15-2-3-20-4-8-27(32)26(31)17-20/h4,7-9,12,14,17-18,21-22,29,35H,5-6,10-11,13,15-16,19H2,1H3,(H,36,37)/t21?,22?,29-/m0/s1
• InChIKey: GLLWWQOWYIHSBH-NRVWMRPUSA-N
• XLogP: 5.70
• 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	539.05
LogP ≤ 5	5.70
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-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70177506) is 3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccc(F)c(Cl)c4)CC3CCC(=O)O)c2c1.

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

The InChIKey is GLLWWQOWYIHSBH-NRVWMRPUSA-N. The full InChI is InChI=1S/C30H32ClFN2O4/c1-38-23-7-9-28-25(18-23)24(12-14-33-28)29(35)10-5-21-13-16-34(19-22(21)6-11-30(36)37)15-2-3-20-4-8-27(32)26(31)17-20/h4,7-9,12,14,17-18,21-22,29,35H,5-6,10-11,13,15-16,19H2,1H3,(H,36,37)/t21?,22?,29-/m0/s1.

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

3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 539.05 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70177506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).