3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid

C28H35N3O3S — CID 22454138

About 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid (PubChem CID 22454138) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid
• PubChem CID: 22454138
• Molecular Formula: C28H35N3O3S
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.24
• IUPAC Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CCSc4cccnc4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H35N3O3S/c1-34-24-8-9-27-26(18-24)22(11-14-30-27)5-2-4-21-12-15-31(20-23(21)7-10-28(32)33)16-17-35-25-6-3-13-29-19-25/h3,6,8-9,11,13-14,18-19,21,23H,2,4-5,7,10,12,15-17,20H2,1H3,(H,32,33)
• InChIKey: XIVFVGDNGWFERU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid (CID 22454138) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCSc4cccnc4)CC3CCC(=O)O)c2c1.

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

The InChIKey is XIVFVGDNGWFERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-34-24-8-9-27-26(18-24)22(11-14-30-27)5-2-4-21-12-15-31(20-23(21)7-10-28(32)33)16-17-35-25-6-3-13-29-19-25/h3,6,8-9,11,13-14,18-19,21,23H,2,4-5,7,10,12,15-17,20H2,1H3,(H,32,33).

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

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid has a molecular weight of 493.67 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22454138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).