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

C35H48FN7O3 — CID 58294721

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

3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(4-fluoro-3-propoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)urea (PubChem CID 58294721) has the molecular formula C35H48FN7O3 and a molecular weight of 633.81 g/mol. Its IUPAC name is 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(4-fluoro-3-propoxyphenyl)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-[(4-fluoro-3-propoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
• PubChem CID: 58294721
• Molecular Formula: C35H48FN7O3
• Molecular Weight: 633.81 g/mol
• Exact Mass: 633.38
• IUPAC Name: 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(4-fluoro-3-propoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
• SMILES: CCCOc1cc(CN(CCN2CCCCC2)C(=O)NCCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)ccc1F
• InChI: InChI=1S/C35H48FN7O3/c1-3-22-46-30-24-26(13-14-28(30)36)25-42(21-20-41-17-8-4-9-18-41)35(44)38-16-7-10-19-43-31(15-23-45-2)40-32-33(43)27-11-5-6-12-29(27)39-34(32)37/h5-6,11-14,24H,3-4,7-10,15-23,25H2,1-2H3,(H2,37,39)(H,38,44)
• InChIKey: SLRKIENWYAGWHN-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.81
LogP ≤ 5	5.76
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-[(4-fluoro-3-propoxyphenyl)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-[(4-fluoro-3-propoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)urea (CID 58294721) is 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(4-fluoro-3-propoxyphenyl)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-[(4-fluoro-3-propoxyphenyl)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-[(4-fluoro-3-propoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)urea is CCCOc1cc(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-[(4-fluoro-3-propoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)urea?

The InChIKey is SLRKIENWYAGWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48FN7O3/c1-3-22-46-30-24-26(13-14-28(30)36)25-42(21-20-41-17-8-4-9-18-41)35(44)38-16-7-10-19-43-31(15-23-45-2)40-32-33(43)27-11-5-6-12-29(27)39-34(32)37/h5-6,11-14,24H,3-4,7-10,15-23,25H2,1-2H3,(H2,37,39)(H,38,44).

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

3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(4-fluoro-3-propoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)urea has a molecular weight of 633.81 g/mol, XLogP of 5.76, 16 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-[(4-fluoro-3-propoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 58294721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).