tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

C24H34BrN5O3 — CID 165149760

About tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (PubChem CID 165149760) has the molecular formula C24H34BrN5O3 and a molecular weight of 520.47 g/mol. Its IUPAC name is tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
• PubChem CID: 165149760
• Molecular Formula: C24H34BrN5O3
• Molecular Weight: 520.47 g/mol
• Exact Mass: 519.18
• IUPAC Name: tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
• SMILES: CCCCOCCn1c(CN(CC)C(=O)OC(C)(C)C)nc2c(N)nc3cc(Br)ccc3c21
• InChI: InChI=1S/C24H34BrN5O3/c1-6-8-12-32-13-11-30-19(15-29(7-2)23(31)33-24(3,4)5)28-20-21(30)17-10-9-16(25)14-18(17)27-22(20)26/h9-10,14H,6-8,11-13,15H2,1-5H3,(H2,26,27)
• InChIKey: BOYQIRSAUVPNAK-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (CID 165149760) is tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is CCCCOCCn1c(CN(CC)C(=O)OC(C)(C)C)nc2c(N)nc3cc(Br)ccc3c21.

What is the InChIKey of tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

The InChIKey is BOYQIRSAUVPNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN5O3/c1-6-8-12-32-13-11-30-19(15-29(7-2)23(31)33-24(3,4)5)28-20-21(30)17-10-9-16(25)14-18(17)27-22(20)26/h9-10,14H,6-8,11-13,15H2,1-5H3,(H2,26,27).

What are the key properties of tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate has a molecular weight of 520.47 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-amino-7-bromo-1-(2-butoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 165149760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).