ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate

C36H48FN7O5 — CID 53238752

About ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate

ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate (PubChem CID 53238752) has the molecular formula C36H48FN7O5 and a molecular weight of 677.82 g/mol. Its IUPAC name is ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate
• PubChem CID: 53238752
• Molecular Formula: C36H48FN7O5
• Molecular Weight: 677.82 g/mol
• Exact Mass: 677.37
• IUPAC Name: ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate
• SMILES: CCOC(=O)COc1cc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)ccc1F
• InChI: InChI=1S/C36H48FN7O5/c1-3-48-32(45)25-49-30-23-26(13-14-28(30)37)24-43(36(46)39-16-21-42-17-7-4-8-18-42)19-9-10-20-44-31(15-22-47-2)41-33-34(44)27-11-5-6-12-29(27)40-35(33)38/h5-6,11-14,23H,3-4,7-10,15-22,24-25H2,1-2H3,(H2,38,40)(H,39,46)
• InChIKey: OYJMGZWBZDLRDE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?

The IUPAC name of ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate (CID 53238752) is ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate.

What is the SMILES notation for ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?

The canonical SMILES for ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate is CCOC(=O)COc1cc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)ccc1F.

What is the InChIKey of ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?

The InChIKey is OYJMGZWBZDLRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48FN7O5/c1-3-48-32(45)25-49-30-23-26(13-14-28(30)37)24-43(36(46)39-16-21-42-17-7-4-8-18-42)19-9-10-20-44-31(15-22-47-2)41-33-34(44)27-11-5-6-12-29(27)40-35(33)38/h5-6,11-14,23H,3-4,7-10,15-22,24-25H2,1-2H3,(H2,38,40)(H,39,46).

What are the key properties of ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?

ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate has a molecular weight of 677.82 g/mol, XLogP of 4.91, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 53238752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).