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

C31H36N2O3 — CID 70176234

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

3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid (PubChem CID 70176234) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70176234
• Molecular Formula: C31H36N2O3
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.27
• IUPAC Name: 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4ccc(C)cc4)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C31H36N2O3/c1-23-8-10-24(11-9-23)5-4-19-33-20-17-25(27(22-33)12-15-31(34)35)6-3-7-26-16-18-32-30-14-13-28(36-2)21-29(26)30/h8-11,13-14,16,18,21,25,27H,3,6-7,12,15,17,19-20,22H2,1-2H3,(H,34,35)/t25-,27+/m1/s1
• InChIKey: IQFOTAARBFPIBP-VPUSJEBWSA-N
• XLogP: 5.73
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.73
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-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid (CID 70176234) is 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4ccc(C)cc4)C[C@@H]3CCC(=O)O)c2c1.

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

The InChIKey is IQFOTAARBFPIBP-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-23-8-10-24(11-9-23)5-4-19-33-20-17-25(27(22-33)12-15-31(34)35)6-3-7-26-16-18-32-30-14-13-28(36-2)21-29(26)30/h8-11,13-14,16,18,21,25,27H,3,6-7,12,15,17,19-20,22H2,1-2H3,(H,34,35)/t25-,27+/m1/s1.

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

3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid has a molecular weight of 484.64 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70176234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).