2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide

C34H48N6O3S — CID 154972322

About 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide

2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide (PubChem CID 154972322) has the molecular formula C34H48N6O3S and a molecular weight of 620.86 g/mol. Its IUPAC name is 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide
• PubChem CID: 154972322
• Molecular Formula: C34H48N6O3S
• Molecular Weight: 620.86 g/mol
• Exact Mass: 620.35
• IUPAC Name: 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN1C(=O)CC(SCC(=O)NC2CCCCCCC(C)C2)C1=O
• InChI: InChI=1S/C34H48N6O3S/c1-3-4-17-28-38-31-32(25-15-9-10-16-26(25)37-33(31)35)39(28)18-11-12-19-40-30(42)21-27(34(40)43)44-22-29(41)36-24-14-8-6-5-7-13-23(2)20-24/h9-10,15-16,23-24,27H,3-8,11-14,17-22H2,1-2H3,(H2,35,37)(H,36,41)
• InChIKey: WCXHGAISSOHEKJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.86
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide?

The IUPAC name of 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide (CID 154972322) is 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide.

What is the SMILES notation for 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide?

The canonical SMILES for 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN1C(=O)CC(SCC(=O)NC2CCCCCCC(C)C2)C1=O.

What is the InChIKey of 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide?

The InChIKey is WCXHGAISSOHEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O3S/c1-3-4-17-28-38-31-32(25-15-9-10-16-26(25)37-33(31)35)39(28)18-11-12-19-40-30(42)21-27(34(40)43)44-22-29(41)36-24-14-8-6-5-7-13-23(2)20-24/h9-10,15-16,23-24,27H,3-8,11-14,17-22H2,1-2H3,(H2,35,37)(H,36,41).

What are the key properties of 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide?

2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide has a molecular weight of 620.86 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylcyclononyl)acetamide is sourced from PubChem (CID 154972322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).