2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C29H30ClFN2O4 — CID 70175146

About 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70175146) has the molecular formula C29H30ClFN2O4 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70175146
• Molecular Formula: C29H30ClFN2O4
• Molecular Weight: 525.02 g/mol
• Exact Mass: 524.19
• IUPAC Name: 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccc(F)c(Cl)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H30ClFN2O4/c1-37-22-6-8-27-24(17-22)23(10-12-32-27)28(34)9-5-20-11-14-33(18-21(20)16-29(35)36)13-2-3-19-4-7-26(31)25(30)15-19/h4,6-8,10,12,15,17,20-21,28,34H,5,9,11,13-14,16,18H2,1H3,(H,35,36)/t20?,21-,28-/m0/s1
• InChIKey: OHBCFMXEWLHVIF-ZRCWJPRMSA-N
• XLogP: 5.31
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.02
LogP ≤ 5	5.31
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 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70175146) is 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccc(F)c(Cl)c4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is OHBCFMXEWLHVIF-ZRCWJPRMSA-N. The full InChI is InChI=1S/C29H30ClFN2O4/c1-37-22-6-8-27-24(17-22)23(10-12-32-27)28(34)9-5-20-11-14-33(18-21(20)16-29(35)36)13-2-3-19-4-7-26(31)25(30)15-19/h4,6-8,10,12,15,17,20-21,28,34H,5,9,11,13-14,16,18H2,1H3,(H,35,36)/t20?,21-,28-/m0/s1.

What are the key properties of 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 525.02 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).