3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C27H34N2O4S — CID 70172869

About 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70172869) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70172869
• Molecular Formula: C27H34N2O4S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.22
• IUPAC Name: 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C27H34N2O4S/c1-32-23-8-9-25-24(18-23)21(11-13-28-25)5-2-4-20-12-14-29(19-22(20)7-10-26(30)31)15-17-34-27-6-3-16-33-27/h3,6,8-9,11,13,16,18,20,22H,2,4-5,7,10,12,14-15,17,19H2,1H3,(H,30,31)/t20-,22+/m1/s1
• InChIKey: UNJQUBYMIVDYFX-IRLDBZIGSA-N
• XLogP: 5.75
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70172869) is 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is UNJQUBYMIVDYFX-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-32-23-8-9-25-24(18-23)21(11-13-28-25)5-2-4-20-12-14-29(19-22(20)7-10-26(30)31)15-17-34-27-6-3-16-33-27/h3,6,8-9,11,13,16,18,20,22H,2,4-5,7,10,12,14-15,17,19H2,1H3,(H,30,31)/t20-,22+/m1/s1.

What are the key properties of 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 482.65 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).