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

C30H33ClN2O3 — CID 70172758

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

3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70172758) has the molecular formula C30H33ClN2O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70172758
• Molecular Formula: C30H33ClN2O3
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.22
• IUPAC Name: 3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4ccccc4Cl)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H33ClN2O3/c1-36-26-12-13-29-27(20-26)23(15-17-32-29)8-4-7-22-16-19-33(21-25(22)11-14-30(34)35)18-5-9-24-6-2-3-10-28(24)31/h2-3,6,10,12-13,15,17,20,22,25H,4,7-8,11,14,16,18-19,21H2,1H3,(H,34,35)/t22-,25+/m1/s1
• InChIKey: RXRWIDCAVODAHS-RDGATRHJSA-N
• XLogP: 6.07
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	6.07
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)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70172758) is 3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4ccccc4Cl)C[C@@H]3CCC(=O)O)c2c1.

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

The InChIKey is RXRWIDCAVODAHS-RDGATRHJSA-N. The full InChI is InChI=1S/C30H33ClN2O3/c1-36-26-12-13-29-27(20-26)23(15-17-32-29)8-4-7-22-16-19-33(21-25(22)11-14-30(34)35)18-5-9-24-6-2-3-10-28(24)31/h2-3,6,10,12-13,15,17,20,22,25H,4,7-8,11,14,16,18-19,21H2,1H3,(H,34,35)/t22-,25+/m1/s1.

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

3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 505.06 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).