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

C36H49N7O5 — CID 53238058

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

ethyl 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate (PubChem CID 53238058) has the molecular formula C36H49N7O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate
• PubChem CID: 53238058
• Molecular Formula: C36H49N7O5
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.38
• IUPAC Name: ethyl 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)cc1
• InChI: InChI=1S/C36H49N7O5/c1-3-47-32(44)26-48-28-15-13-27(14-16-28)25-42(36(45)38-18-23-41-19-7-4-8-20-41)21-9-10-22-43-31(17-24-46-2)40-33-34(43)29-11-5-6-12-30(29)39-35(33)37/h5-6,11-16H,3-4,7-10,17-26H2,1-2H3,(H2,37,39)(H,38,45)
• InChIKey: FOPLHECLWXWDII-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	4.78
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-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate (CID 53238058) is ethyl 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)cc1.

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

The InChIKey is FOPLHECLWXWDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O5/c1-3-47-32(44)26-48-28-15-13-27(14-16-28)25-42(36(45)38-18-23-41-19-7-4-8-20-41)21-9-10-22-43-31(17-24-46-2)40-33-34(43)29-11-5-6-12-30(29)39-35(33)37/h5-6,11-16H,3-4,7-10,17-26H2,1-2H3,(H2,37,39)(H,38,45).

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

ethyl 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate has a molecular weight of 659.83 g/mol, XLogP of 4.78, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53238058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).