4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid

C26H31FN2O4 — CID 22454206

About 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid

4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 22454206) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 22454206
• Molecular Formula: C26H31FN2O4
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.23
• IUPAC Name: 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(F)CCC3CCN(CCCc4ccoc4)CC3C(=O)O)c2c1
• InChI: InChI=1S/C26H31FN2O4/c1-32-20-5-7-25-22(15-20)21(8-11-28-25)24(27)6-4-19-9-13-29(16-23(19)26(30)31)12-2-3-18-10-14-33-17-18/h5,7-8,10-11,14-15,17,19,23-24H,2-4,6,9,12-13,16H2,1H3,(H,30,31)
• InChIKey: YCBFJKBFWCRAIF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid (CID 22454206) is 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(F)CCC3CCN(CCCc4ccoc4)CC3C(=O)O)c2c1.

What is the InChIKey of 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is YCBFJKBFWCRAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-32-20-5-7-25-22(15-20)21(8-11-28-25)24(27)6-4-19-9-13-29(16-23(19)26(30)31)12-2-3-18-10-14-33-17-18/h5,7-8,10-11,14-15,17,19,23-24H,2-4,6,9,12-13,16H2,1H3,(H,30,31).

What are the key properties of 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid?

4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 454.54 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22454206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).