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

C30H32Cl2N2O3 — CID 22455158

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

3-[1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22455158) has the molecular formula C30H32Cl2N2O3 and a molecular weight of 539.50 g/mol. Its IUPAC name is 3-[1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22455158
• Molecular Formula: C30H32Cl2N2O3
• Molecular Weight: 539.50 g/mol
• Exact Mass: 538.18
• IUPAC Name: 3-[1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CC#Cc4ccc(Cl)c(Cl)c4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H32Cl2N2O3/c1-37-25-9-11-29-26(19-25)23(13-15-33-29)6-2-5-22-14-17-34(20-24(22)8-12-30(35)36)16-3-4-21-7-10-27(31)28(32)18-21/h7,9-11,13,15,18-19,22,24H,2,5-6,8,12,14,16-17,20H2,1H3,(H,35,36)
• InChIKey: LMOULLGHPBUNAS-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-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 22455158) is 3-[1-[3-(3,4-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-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CC#Cc4ccc(Cl)c(Cl)c4)CC3CCC(=O)O)c2c1.

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

The InChIKey is LMOULLGHPBUNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O3/c1-37-25-9-11-29-26(19-25)23(13-15-33-29)6-2-5-22-14-17-34(20-24(22)8-12-30(35)36)16-3-4-21-7-10-27(31)28(32)18-21/h7,9-11,13,15,18-19,22,24H,2,5-6,8,12,14,16-17,20H2,1H3,(H,35,36).

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

3-[1-[3-(3,4-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-(3,4-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22455158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).