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

C28H31ClN2O3S — CID 22455782

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

3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22455782) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is 3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22455782
• Molecular Formula: C28H31ClN2O3S
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.17
• IUPAC Name: 3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CC#Cc4sccc4Cl)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H31ClN2O3S/c1-34-23-8-9-26-24(18-23)21(11-14-30-26)5-2-4-20-12-16-31(19-22(20)7-10-28(32)33)15-3-6-27-25(29)13-17-35-27/h8-9,11,13-14,17-18,20,22H,2,4-5,7,10,12,15-16,19H2,1H3,(H,32,33)
• InChIKey: LYTBHZDIDFADNZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	6.14
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-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 22455782) is 3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CC#Cc4sccc4Cl)CC3CCC(=O)O)c2c1.

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

The InChIKey is LYTBHZDIDFADNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-34-23-8-9-26-24(18-23)21(11-14-30-26)5-2-4-20-12-16-31(19-22(20)7-10-28(32)33)15-3-6-27-25(29)13-17-35-27/h8-9,11,13-14,17-18,20,22H,2,4-5,7,10,12,15-16,19H2,1H3,(H,32,33).

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

3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 511.09 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(3-chlorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22455782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).