2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C26H36N2O4 — CID 70173443

About 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70173443) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70173443
• Molecular Formula: C26H36N2O4
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.27
• IUPAC Name: 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCC4CCC4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C26H36N2O4/c1-32-21-6-7-24-23(16-21)22(9-12-27-24)25(29)8-5-19-11-14-28(13-10-18-3-2-4-18)17-20(19)15-26(30)31/h6-7,9,12,16,18-20,25,29H,2-5,8,10-11,13-15,17H2,1H3,(H,30,31)/t19?,20-,25-/m0/s1
• InChIKey: XAHPFWNKXFSFIE-FZNKQFQNSA-N
• XLogP: 4.66
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70173443) is 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCC4CCC4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is XAHPFWNKXFSFIE-FZNKQFQNSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-32-21-6-7-24-23(16-21)22(9-12-27-24)25(29)8-5-19-11-14-28(13-10-18-3-2-4-18)17-20(19)15-26(30)31/h6-7,9,12,16,18-20,25,29H,2-5,8,10-11,13-15,17H2,1H3,(H,30,31)/t19?,20-,25-/m0/s1.

What are the key properties of 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 440.58 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70173443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).