3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide

C35H57N7O4 — CID 166571802

About 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide

3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide (PubChem CID 166571802) has the molecular formula C35H57N7O4 and a molecular weight of 639.89 g/mol. Its IUPAC name is 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide
• PubChem CID: 166571802
• Molecular Formula: C35H57N7O4
• Molecular Weight: 639.89 g/mol
• Exact Mass: 639.45
• IUPAC Name: 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN(C)CCCOCCOCCC(=O)NCCCCC(NC)C(C)=O
• InChI: InChI=1S/C35H57N7O4/c1-5-6-17-31-40-33-34(28-14-7-8-16-30(28)39-35(33)36)42(31)22-12-11-20-41(4)21-13-23-45-25-26-46-24-18-32(44)38-19-10-9-15-29(37-3)27(2)43/h7-8,14,16,29,37H,5-6,9-13,15,17-26H2,1-4H3,(H2,36,39)(H,38,44)
• InChIKey: FQAAFNSQEMUIGY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 136.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.89
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
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 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide?

The IUPAC name of 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide (CID 166571802) is 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide.

What is the SMILES notation for 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide?

The canonical SMILES for 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN(C)CCCOCCOCCC(=O)NCCCCC(NC)C(C)=O.

What is the InChIKey of 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide?

The InChIKey is FQAAFNSQEMUIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N7O4/c1-5-6-17-31-40-33-34(28-14-7-8-16-30(28)39-35(33)36)42(31)22-12-11-20-41(4)21-13-23-45-25-26-46-24-18-32(44)38-19-10-9-15-29(37-3)27(2)43/h7-8,14,16,29,37H,5-6,9-13,15,17-26H2,1-4H3,(H2,36,39)(H,38,44).

What are the key properties of 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide?

3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide has a molecular weight of 639.89 g/mol, XLogP of 4.50, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide is sourced from PubChem (CID 166571802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).