1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide

C35H46FN7O5 — CID 159794410

About 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide (PubChem CID 159794410) has the molecular formula C35H46FN7O5 and a molecular weight of 663.80 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide.

Molecular Properties

• Compound Name: 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide
• PubChem CID: 159794410
• Molecular Formula: C35H46FN7O5
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.35
• IUPAC Name: 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide
• SMILES: CCOc1cc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)ccc1F.O=C=O
• InChI: InChI=1S/C34H46FN7O3.CO2/c1-3-45-29-23-25(13-14-27(29)35)24-41(34(43)37-16-21-40-17-7-4-8-18-40)19-9-10-20-42-30(15-22-44-2)39-31-32(42)26-11-5-6-12-28(26)38-33(31)36;2-1-3/h5-6,11-14,23H,3-4,7-10,15-22,24H2,1-2H3,(H2,36,38)(H,37,43)
• InChIKey: NIZGCLUANGCGPI-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 144.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	4.79
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 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide?

The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide (CID 159794410) is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide.

What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide?

The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide is CCOc1cc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)ccc1F.O=C=O.

What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide?

The InChIKey is NIZGCLUANGCGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN7O3.CO2/c1-3-45-29-23-25(13-14-27(29)35)24-41(34(43)37-16-21-40-17-7-4-8-18-40)19-9-10-20-42-30(15-22-44-2)39-31-32(42)26-11-5-6-12-28(26)38-33(31)36;2-1-3/h5-6,11-14,23H,3-4,7-10,15-22,24H2,1-2H3,(H2,36,38)(H,37,43);.

What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide?

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide has a molecular weight of 663.80 g/mol, XLogP of 4.79, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea;carbon dioxide is sourced from PubChem (CID 159794410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).