N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide

C32H42N6O3S2 — CID 158254441

About N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide

N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide (PubChem CID 158254441) has the molecular formula C32H42N6O3S2 and a molecular weight of 622.86 g/mol. Its IUPAC name is N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide.

Molecular Properties

• Compound Name: N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide
• PubChem CID: 158254441
• Molecular Formula: C32H42N6O3S2
• Molecular Weight: 622.86 g/mol
• Exact Mass: 622.28
• IUPAC Name: N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)NC(=O)CCCCCCC(=O)CCSSc1ccccn1
• InChI: InChI=1S/C32H42N6O3S2/c1-4-41-21-26-36-29-30(24-14-9-10-15-25(24)35-31(29)33)38(26)22-32(2,3)37-27(40)16-8-6-5-7-13-23(39)18-20-42-43-28-17-11-12-19-34-28/h9-12,14-15,17,19H,4-8,13,16,18,20-22H2,1-3H3,(H2,33,35)(H,37,40)
• InChIKey: GHCKPFPIUHSQQG-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.86
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide?

The IUPAC name of N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide (CID 158254441) is N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide.

What is the SMILES notation for N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide?

The canonical SMILES for N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide is CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)NC(=O)CCCCCCC(=O)CCSSc1ccccn1.

What is the InChIKey of N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide?

The InChIKey is GHCKPFPIUHSQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3S2/c1-4-41-21-26-36-29-30(24-14-9-10-15-25(24)35-31(29)33)38(26)22-32(2,3)37-27(40)16-8-6-5-7-13-23(39)18-20-42-43-28-17-11-12-19-34-28/h9-12,14-15,17,19H,4-8,13,16,18,20-22H2,1-3H3,(H2,33,35)(H,37,40).

What are the key properties of N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide?

N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide has a molecular weight of 622.86 g/mol, XLogP of 6.73, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-8-oxo-10-(pyridin-2-yldisulfanyl)decanamide is sourced from PubChem (CID 158254441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).