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

C30H33ClN2O4 — CID 70172681

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

3-[1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70172681) has the molecular formula C30H33ClN2O4 and a molecular weight of 521.06 g/mol. Its IUPAC name is 3-[1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70172681
• Molecular Formula: C30H33ClN2O4
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.21
• IUPAC Name: 3-[1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccccc4Cl)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H33ClN2O4/c1-37-24-10-11-28-26(19-24)25(14-16-32-28)29(34)12-8-21-15-18-33(20-23(21)9-13-30(35)36)17-4-6-22-5-2-3-7-27(22)31/h2-3,5,7,10-11,14,16,19,21,23,29,34H,8-9,12-13,15,17-18,20H2,1H3,(H,35,36)/t21?,23?,29-/m0/s1
• InChIKey: JCXRZWUKPGSQTF-BJFQTCHOSA-N
• XLogP: 5.57
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
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-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70172681) is 3-[1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccccc4Cl)CC3CCC(=O)O)c2c1.

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

The InChIKey is JCXRZWUKPGSQTF-BJFQTCHOSA-N. The full InChI is InChI=1S/C30H33ClN2O4/c1-37-24-10-11-28-26(19-24)25(14-16-32-28)29(34)12-8-21-15-18-33(20-23(21)9-13-30(35)36)17-4-6-22-5-2-3-7-27(22)31/h2-3,5,7,10-11,14,16,19,21,23,29,34H,8-9,12-13,15,17-18,20H2,1H3,(H,35,36)/t21?,23?,29-/m0/s1.

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

3-[1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 521.06 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).