2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C31H34FN3O5 — CID 70174385

About 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70174385) has the molecular formula C31H34FN3O5 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70174385
• Molecular Formula: C31H34FN3O5
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.25
• IUPAC Name: 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CC#Cc4cc(F)ccc4NC(C)=O)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C31H34FN3O5/c1-20(36)34-28-8-6-24(32)16-22(28)4-3-14-35-15-12-21(23(19-35)17-31(38)39)5-10-30(37)26-11-13-33-29-9-7-25(40-2)18-27(26)29/h6-9,11,13,16,18,21,23,30,37H,5,10,12,14-15,17,19H2,1-2H3,(H,34,36)(H,38,39)/t21?,23-,30?/m0/s1
• InChIKey: SIRBQYFSGSVJLS-WITHESGTSA-N
• XLogP: 4.62
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70174385) is 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(O)CCC3CCN(CC#Cc4cc(F)ccc4NC(C)=O)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is SIRBQYFSGSVJLS-WITHESGTSA-N. The full InChI is InChI=1S/C31H34FN3O5/c1-20(36)34-28-8-6-24(32)16-22(28)4-3-14-35-15-12-21(23(19-35)17-31(38)39)5-10-30(37)26-11-13-33-29-9-7-25(40-2)18-27(26)29/h6-9,11,13,16,18,21,23,30,37H,5,10,12,14-15,17,19H2,1-2H3,(H,34,36)(H,38,39)/t21?,23-,30?/m0/s1.

What are the key properties of 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 547.63 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(2-acetamido-5-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).