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

C₂₅H₃₀N₂O₅S — CID 53239519

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

(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 53239519) has the molecular formula C₂₅H₃₀N₂O₅S and a molecular weight of 470.59 g/mol. Its IUPAC name is (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 53239519
• Molecular Formula: C₂₅H₃₀N₂O₅S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.19
• IUPAC Name: (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C25H30N2O5S/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21,23,28H,4,7,9,11-12,14,16H2,1H3,(H,29,30)/t17-,21+,23+/m1/s1
• InChIKey: OBQBIMNTUMZYOU-FHZYATBESA-N
• XLogP: 4.47
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 53239519) is (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

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

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

The InChIKey is OBQBIMNTUMZYOU-FHZYATBESA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21,23,28H,4,7,9,11-12,14,16H2,1H3,(H,29,30)/t17-,21+,23+/m1/s1.

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

(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 470.59 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53239519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53239519 — identifiers, structure, computed properties (public domain)

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