methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate

C26H32N2O5S — CID 53238633

About methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate

methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate (PubChem CID 53238633) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate
• PubChem CID: 53238633
• Molecular Formula: C26H32N2O5S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.20
• IUPAC Name: methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CN(CCSc2ccco2)CC[C@H]1CCC(O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C26H32N2O5S/c1-31-19-6-7-23-21(16-19)20(9-11-27-23)24(29)8-5-18-10-12-28(17-22(18)26(30)32-2)13-15-34-25-4-3-14-33-25/h3-4,6-7,9,11,14,16,18,22,24,29H,5,8,10,12-13,15,17H2,1-2H3/t18-,22+,24?/m1/s1
• InChIKey: HWVSJQIRAHMTSV-NCNUNHDVSA-N
• XLogP: 4.55
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate (CID 53238633) is methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate.

What is the SMILES notation for methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate?

The canonical SMILES for methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate is COC(=O)[C@H]1CN(CCSc2ccco2)CC[C@H]1CCC(O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate?

The InChIKey is HWVSJQIRAHMTSV-NCNUNHDVSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-31-19-6-7-23-21(16-19)20(9-11-27-23)24(29)8-5-18-10-12-28(17-22(18)26(30)32-2)13-15-34-25-4-3-14-33-25/h3-4,6-7,9,11,14,16,18,22,24,29H,5,8,10,12-13,15,17H2,1-2H3/t18-,22+,24?/m1/s1.

What are the key properties of methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate?

methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 53238633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).