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

C34H46FN7O3 — CID 58294741

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

3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea (PubChem CID 58294741) has the molecular formula C34H46FN7O3 and a molecular weight of 619.79 g/mol. Its IUPAC name is 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
• PubChem CID: 58294741
• Molecular Formula: C34H46FN7O3
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.36
• IUPAC Name: 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
• SMILES: CCOc1cc(CN(CCN2CCCCC2)C(=O)NCCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)ccc1F
• InChI: InChI=1S/C34H46FN7O3/c1-3-45-29-23-25(13-14-27(29)35)24-41(21-20-40-17-8-4-9-18-40)34(43)37-16-7-10-19-42-30(15-22-44-2)39-31-32(42)26-11-5-6-12-28(26)38-33(31)36/h5-6,11-14,23H,3-4,7-10,15-22,24H2,1-2H3,(H2,36,38)(H,37,43)
• InChIKey: WOIOFRZEBYYUFO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea (CID 58294741) is 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea.

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

The canonical SMILES for 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea is CCOc1cc(CN(CCN2CCCCC2)C(=O)NCCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)ccc1F.

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

The InChIKey is WOIOFRZEBYYUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN7O3/c1-3-45-29-23-25(13-14-27(29)35)24-41(21-20-40-17-8-4-9-18-40)34(43)37-16-7-10-19-42-30(15-22-44-2)39-31-32(42)26-11-5-6-12-28(26)38-33(31)36/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 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea?

3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea has a molecular weight of 619.79 g/mol, XLogP of 5.37, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 58294741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).