Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate

C₃₆H₄₃Br₂N₉O₅ — CID 160995346

About Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate

Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate (PubChem CID 160995346) has the molecular formula C₃₆H₄₃Br₂N₉O₅ and a molecular weight of 841.61 g/mol. Its IUPAC name is tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate
• PubChem CID: 160995346
• Molecular Formula: C₃₆H₄₃Br₂N₉O₅
• Molecular Weight: 841.61 g/mol
• Exact Mass: 839.18
• IUPAC Name: tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate
• SMILES: CCN(Cc1nc2c([nH]1)c(N)nc1cc(Br)ccc12)C(=O)OC(C)(C)C.CCN(Cc1nc2cn(O)c3cc(Br)ccc3c-2n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H22BrN5O2.C18H21BrN4O3/c1-5-24(17(25)26-18(2,3)4)9-13-22-14-11-7-6-10(19)8-12(11)21-16(20)15(14)23-13;1-5-22(17(24)26-18(2,3)4)10-15-20-13-9-23(25)14-8-11(19)6-7-12(14)16(13)21-15/h6-8H,5,9H2,1-4H3,(H2,20,21)(H,22,23);6-9,25H,5,10H2,1-4H3
• InChIKey: TVJSZEDPEHHJNV-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 177.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.61
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?

The IUPAC name of Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate (CID 160995346) is tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate.

What is the SMILES notation for Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?

The canonical SMILES for Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate is CCN(Cc1nc2c([nH]1)c(N)nc1cc(Br)ccc12)C(=O)OC(C)(C)C.CCN(Cc1nc2cn(O)c3cc(Br)ccc3c-2n1)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?

The InChIKey is TVJSZEDPEHHJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2.C18H21BrN4O3/c1-5-24(17(25)26-18(2,3)4)9-13-22-14-11-7-6-10(19)8-12(11)21-16(20)15(14)23-13;1-5-22(17(24)26-18(2,3)4)10-15-20-13-9-23(25)14-8-11(19)6-7-12(14)16(13)21-15/h6-8H,5,9H2,1-4H3,(H2,20,21)(H,22,23);6-9,25H,5,10H2,1-4H3.

What are the key properties of Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?

Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate has a molecular weight of 841.61 g/mol, XLogP of 8.51, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-5-hydroxyimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 160995346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160995346 — identifiers, structure, computed properties (public domain)

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