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

C26H32N2O5 — CID 21347491

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

(3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21347491) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 21347491
• Molecular Formula: C26H32N2O5
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.23
• IUPAC Name: (3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCc4ccoc4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C26H32N2O5/c1-32-20-5-6-24-22(15-20)21(8-11-27-24)25(29)7-4-19-9-13-28(16-23(19)26(30)31)12-2-3-18-10-14-33-17-18/h5-6,8,10-11,14-15,17,19,23,25,29H,2-4,7,9,12-13,16H2,1H3,(H,30,31)/t19-,23+,25-/m1/s1
• InChIKey: MCXKQAZVGUXRIG-HFRGRHLUSA-N
• XLogP: 4.31
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 21347491) is (3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCc4ccoc4)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is MCXKQAZVGUXRIG-HFRGRHLUSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-32-20-5-6-24-22(15-20)21(8-11-27-24)25(29)7-4-19-9-13-28(16-23(19)26(30)31)12-2-3-18-10-14-33-17-18/h5-6,8,10-11,14-15,17,19,23,25,29H,2-4,7,9,12-13,16H2,1H3,(H,30,31)/t19-,23+,25-/m1/s1.

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

(3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 452.55 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(furan-3-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21347491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).