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

C30H32Cl2N2O3 — CID 22455024

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

3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22455024) has the molecular formula C30H32Cl2N2O3 and a molecular weight of 539.50 g/mol. Its IUPAC name is 3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22455024
• Molecular Formula: C30H32Cl2N2O3
• Molecular Weight: 539.50 g/mol
• Exact Mass: 538.18
• IUPAC Name: 3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CC#Cc4cccc(Cl)c4Cl)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H32Cl2N2O3/c1-37-25-11-12-28-26(19-25)22(14-16-33-28)6-2-5-21-15-18-34(20-24(21)10-13-29(35)36)17-4-8-23-7-3-9-27(31)30(23)32/h3,7,9,11-12,14,16,19,21,24H,2,5-6,10,13,15,17-18,20H2,1H3,(H,35,36)
• InChIKey: LZHWNSLXDITQPY-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 22455024) is 3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CC#Cc4cccc(Cl)c4Cl)CC3CCC(=O)O)c2c1.

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

The InChIKey is LZHWNSLXDITQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O3/c1-37-25-11-12-28-26(19-25)22(14-16-33-28)6-2-5-21-15-18-34(20-24(21)10-13-29(35)36)17-4-8-23-7-3-9-27(31)30(23)32/h3,7,9,11-12,14,16,19,21,24H,2,5-6,10,13,15,17-18,20H2,1H3,(H,35,36).

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

3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 539.50 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22455024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).