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

C30H31Cl3N2O3 — CID 22453211

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

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid (PubChem CID 22453211) has the molecular formula C30H31Cl3N2O3 and a molecular weight of 573.95 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22453211
• Molecular Formula: C30H31Cl3N2O3
• Molecular Weight: 573.95 g/mol
• Exact Mass: 572.14
• IUPAC Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CC#Cc4c(Cl)cc(Cl)cc4Cl)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H31Cl3N2O3/c1-38-24-8-9-29-26(18-24)21(11-13-34-29)5-2-4-20-12-15-35(19-22(20)7-10-30(36)37)14-3-6-25-27(32)16-23(31)17-28(25)33/h8-9,11,13,16-18,20,22H,2,4-5,7,10,12,14-15,19H2,1H3,(H,36,37)
• InChIKey: YWOKKVKRFXFVTP-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.95
LogP ≤ 5	7.38
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-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid (CID 22453211) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CC#Cc4c(Cl)cc(Cl)cc4Cl)CC3CCC(=O)O)c2c1.

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

The InChIKey is YWOKKVKRFXFVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N2O3/c1-38-24-8-9-29-26(18-24)21(11-13-34-29)5-2-4-20-12-15-35(19-22(20)7-10-30(36)37)14-3-6-25-27(32)16-23(31)17-28(25)33/h8-9,11,13,16-18,20,22H,2,4-5,7,10,12,14-15,19H2,1H3,(H,36,37).

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

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid has a molecular weight of 573.95 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trichlorophenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22453211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).