3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C28H30ClFN2O3S — CID 70174032

About 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70174032) has the molecular formula C28H30ClFN2O3S and a molecular weight of 529.08 g/mol. Its IUPAC name is 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70174032
• Molecular Formula: C28H30ClFN2O3S
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](F)CCC3CCN(CC#Cc4ccc(Cl)s4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H30ClFN2O3S/c1-35-21-6-9-26-24(17-21)23(12-14-31-26)25(30)8-4-19-13-16-32(18-20(19)5-11-28(33)34)15-2-3-22-7-10-27(29)36-22/h6-7,9-10,12,14,17,19-20,25H,4-5,8,11,13,15-16,18H2,1H3,(H,33,34)/t19?,20?,25-/m0/s1
• InChIKey: MGHGNJSRMFRHPK-FGJIOPLASA-N
• XLogP: 6.60
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
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-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70174032) is 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CC#Cc4ccc(Cl)s4)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is MGHGNJSRMFRHPK-FGJIOPLASA-N. The full InChI is InChI=1S/C28H30ClFN2O3S/c1-35-21-6-9-26-24(17-21)23(12-14-31-26)25(30)8-4-19-13-16-32(18-20(19)5-11-28(33)34)15-2-3-22-7-10-27(29)36-22/h6-7,9-10,12,14,17,19-20,25H,4-5,8,11,13,15-16,18H2,1H3,(H,33,34)/t19?,20?,25-/m0/s1.

What are the key properties of 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 529.08 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).