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

C31H36N2O5 — CID 70175886

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid (PubChem CID 70175886) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70175886
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccccc4OC)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C31H36N2O5/c1-37-25-11-12-28-27(20-25)26(15-17-32-28)29(34)13-9-22-16-19-33(21-24(22)10-14-31(35)36)18-5-7-23-6-3-4-8-30(23)38-2/h3-4,6,8,11-12,15,17,20,22,24,29,34H,9-10,13-14,16,18-19,21H2,1-2H3,(H,35,36)/t22?,24?,29-/m0/s1
• InChIKey: ZQPCERLONQYGED-MFZPEFSESA-N
• XLogP: 4.92
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid (CID 70175886) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccccc4OC)CC3CCC(=O)O)c2c1.

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

The InChIKey is ZQPCERLONQYGED-MFZPEFSESA-N. The full InChI is InChI=1S/C31H36N2O5/c1-37-25-11-12-28-27(20-25)26(15-17-32-28)29(34)13-9-22-16-19-33(21-24(22)10-14-31(35)36)18-5-7-23-6-3-4-8-30(23)38-2/h3-4,6,8,11-12,15,17,20,22,24,29,34H,9-10,13-14,16,18-19,21H2,1-2H3,(H,35,36)/t22?,24?,29-/m0/s1.

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).