4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid

C26H31N3O4S — CID 22454297

About 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid

4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 22454297) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid
• PubChem CID: 22454297
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCSc4cccnc4)CC3C(=O)O)c2c1
• InChI: InChI=1S/C26H31N3O4S/c1-33-19-5-6-24-22(15-19)21(8-11-28-24)25(30)7-4-18-9-12-29(17-23(18)26(31)32)13-14-34-20-3-2-10-27-16-20/h2-3,5-6,8,10-11,15-16,18,23,25,30H,4,7,9,12-14,17H2,1H3,(H,31,32)
• InChIKey: ARQQUSRFXJWGSC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid?

The IUPAC name of 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid (CID 22454297) is 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid.

What is the SMILES notation for 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid?

The canonical SMILES for 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid is COc1ccc2nccc(C(O)CCC3CCN(CCSc4cccnc4)CC3C(=O)O)c2c1.

What is the InChIKey of 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid?

The InChIKey is ARQQUSRFXJWGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-33-19-5-6-24-22(15-19)21(8-11-28-24)25(30)7-4-18-9-12-29(17-23(18)26(31)32)13-14-34-20-3-2-10-27-16-20/h2-3,5-6,8,10-11,15-16,18,23,25,30H,4,7,9,12-14,17H2,1H3,(H,31,32).

What are the key properties of 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid?

4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 481.62 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 22454297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).