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

C31H36N2O4 — CID 22453481

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

3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22453481) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22453481
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: 3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1cccc(C#CCN2CCC(CCCc3ccnc4ccc(OC)cc34)C(CCC(=O)O)C2)c1
• InChI: InChI=1S/C31H36N2O4/c1-36-27-10-3-6-23(20-27)7-5-18-33-19-16-24(26(22-33)11-14-31(34)35)8-4-9-25-15-17-32-30-13-12-28(37-2)21-29(25)30/h3,6,10,12-13,15,17,20-21,24,26H,4,8-9,11,14,16,18-19,22H2,1-2H3,(H,34,35)
• InChIKey: CATDAAJPYMIVLI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 22453481) is 3-[1-[3-(3-methoxyphenyl)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-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1cccc(C#CCN2CCC(CCCc3ccnc4ccc(OC)cc34)C(CCC(=O)O)C2)c1.

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

The InChIKey is CATDAAJPYMIVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-36-27-10-3-6-23(20-27)7-5-18-33-19-16-24(26(22-33)11-14-31(34)35)8-4-9-25-15-17-32-30-13-12-28(37-2)21-29(25)30/h3,6,10,12-13,15,17,20-21,24,26H,4,8-9,11,14,16,18-19,22H2,1-2H3,(H,34,35).

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

3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 500.64 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22453481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).