3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C32H38N2O3 — CID 22454865

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

3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22454865) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22454865
• Molecular Formula: C32H38N2O3
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.29
• IUPAC Name: 3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CC#Cc4cc(C)cc(C)c4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C32H38N2O3/c1-23-18-24(2)20-25(19-23)6-5-16-34-17-14-26(28(22-34)9-12-32(35)36)7-4-8-27-13-15-33-31-11-10-29(37-3)21-30(27)31/h10-11,13,15,18-21,26,28H,4,7-9,12,14,16-17,22H2,1-3H3,(H,35,36)
• InChIKey: PYOILWMZQJYTGC-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	6.04
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-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 22454865) is 3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CC#Cc4cc(C)cc(C)c4)CC3CCC(=O)O)c2c1.

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

The InChIKey is PYOILWMZQJYTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-23-18-24(2)20-25(19-23)6-5-16-34-17-14-26(28(22-34)9-12-32(35)36)7-4-8-27-13-15-33-31-11-10-29(37-3)21-30(27)31/h10-11,13,15,18-21,26,28H,4,7-9,12,14,16-17,22H2,1-3H3,(H,35,36).

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

3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 498.67 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22454865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).