tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate

C30H44N8O4 — CID 171560959

About tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate (PubChem CID 171560959) has the molecular formula C30H44N8O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate
• PubChem CID: 171560959
• Molecular Formula: C30H44N8O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.35
• IUPAC Name: tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate
• SMILES: CCOCc1nc2c(NC)nc3ccccc3c2n1CC(C)(C)OCCCCn1cc(CNC(=O)OC(C)(C)C)nn1
• InChI: InChI=1S/C30H44N8O4/c1-8-40-19-24-34-25-26(22-13-9-10-14-23(22)33-27(25)31-7)38(24)20-30(5,6)41-16-12-11-15-37-18-21(35-36-37)17-32-28(39)42-29(2,3)4/h9-10,13-14,18H,8,11-12,15-17,19-20H2,1-7H3,(H,31,33)(H,32,39)
• InChIKey: ZBZHGLKEAMMMIV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate (CID 171560959) is tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate is CCOCc1nc2c(NC)nc3ccccc3c2n1CC(C)(C)OCCCCn1cc(CNC(=O)OC(C)(C)C)nn1.

What is the InChIKey of tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate?

The InChIKey is ZBZHGLKEAMMMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O4/c1-8-40-19-24-34-25-26(22-13-9-10-14-23(22)33-27(25)31-7)38(24)20-30(5,6)41-16-12-11-15-37-18-21(35-36-37)17-32-28(39)42-29(2,3)4/h9-10,13-14,18H,8,11-12,15-17,19-20H2,1-7H3,(H,31,33)(H,32,39).

What are the key properties of tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate?

tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate has a molecular weight of 580.73 g/mol, XLogP of 5.05, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 171560959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).