4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate

C22H29BrN4O3 — CID 91324743

About 4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate

4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate (PubChem CID 91324743) has the molecular formula C22H29BrN4O3 and a molecular weight of 477.40 g/mol. Its IUPAC name is 4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate
• PubChem CID: 91324743
• Molecular Formula: C22H29BrN4O3
• Molecular Weight: 477.40 g/mol
• Exact Mass: 476.14
• IUPAC Name: 4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate
• SMILES: CCOCc1nc2cnc3cc(Br)ccc3c2n1CCCCOC(=O)NC(C)(C)C
• InChI: InChI=1S/C22H29BrN4O3/c1-5-29-14-19-25-18-13-24-17-12-15(23)8-9-16(17)20(18)27(19)10-6-7-11-30-21(28)26-22(2,3)4/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,26,28)
• InChIKey: UPLPKQFVODBKGR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.40
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate?

The IUPAC name of 4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate (CID 91324743) is 4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate.

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

The canonical SMILES for 4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate is CCOCc1nc2cnc3cc(Br)ccc3c2n1CCCCOC(=O)NC(C)(C)C.

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

The InChIKey is UPLPKQFVODBKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O3/c1-5-29-14-19-25-18-13-24-17-12-15(23)8-9-16(17)20(18)27(19)10-6-7-11-30-21(28)26-22(2,3)4/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,26,28).

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

4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate has a molecular weight of 477.40 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate is sourced from PubChem (CID 91324743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).