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

C26H34N4O4S — CID 70176766

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 70176766) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
• PubChem CID: 70176766
• Molecular Formula: C26H34N4O4S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.23
• IUPAC Name: 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4nccn4C)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C26H34N4O4S/c1-29-12-10-28-26(29)35-14-13-30-11-8-18(19(17-30)15-25(32)33)3-6-24(31)21-7-9-27-23-5-4-20(34-2)16-22(21)23/h4-5,7,9-10,12,16,18-19,24,31H,3,6,8,11,13-15,17H2,1-2H3,(H,32,33)/t18?,19-,24-/m0/s1
• InChIKey: GPTGQAKXEMWMGL-GRZKKUKKSA-N
• XLogP: 4.00
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 70176766) is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4nccn4C)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is GPTGQAKXEMWMGL-GRZKKUKKSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-29-12-10-28-26(29)35-14-13-30-11-8-18(19(17-30)15-25(32)33)3-6-24(31)21-7-9-27-23-5-4-20(34-2)16-22(21)23/h4-5,7,9-10,12,16,18-19,24,31H,3,6,8,11,13-15,17H2,1-2H3,(H,32,33)/t18?,19-,24-/m0/s1.

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 498.65 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70176766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).