tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate

C40H50Br2N8O5 — CID 167596964

IUPACtert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2cnc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25BrN4O3.C20H25BrN4O2/c1-6-23(19(26)28-20(3,4)5)12-17-22-15-11-25(27)16-10-13(21)8-9-14(16)18(15)24(17)7-2;1-6-24(19(26)27-20(3,4)5)12-17-23-16-11-22-15-10-13(21)8-9-14(15)18(16)25(17)7-2/h8-11H,6-7,12H2,1-5H3;8-11H,6-7,12H2,1-5H3
InChIKeyJEVVQGNXKVIDMJ-UHFFFAOYSA-N
MW882.70 g/mol
LogP9.49
Rot. Bonds8

About tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate

tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate (PubChem CID 167596964) has the molecular formula C40H50Br2N8O5 and a molecular weight of 882.70 g/mol. Its IUPAC name is tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate
PubChem CID167596964
Molecular FormulaC40H50Br2N8O5
Molecular Weight882.70 g/mol
Exact Mass880.23
IUPAC Nametert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2cnc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25BrN4O3.C20H25BrN4O2/c1-6-23(19(26)28-20(3,4)5)12-17-22-15-11-25(27)16-10-13(21)8-9-14(16)18(15)24(17)7-2;1-6-24(19(26)27-20(3,4)5)12-17-23-16-11-22-15-10-13(21)8-9-14(15)18(16)25(17)7-2/h8-11H,6-7,12H2,1-5H3;8-11H,6-7,12H2,1-5H3
InChIKeyJEVVQGNXKVIDMJ-UHFFFAOYSA-N
XLogP9.49
TPSA134.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.70
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate (CID 167596964) is tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate is CCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2cnc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate?
The InChIKey is JEVVQGNXKVIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3.C20H25BrN4O2/c1-6-23(19(26)28-20(3,4)5)12-17-22-15-11-25(27)16-10-13(21)8-9-14(16)18(15)24(17)7-2;1-6-24(19(26)27-20(3,4)5)12-17-23-16-11-22-15-10-13(21)8-9-14(15)18(16)25(17)7-2/h8-11H,6-7,12H2,1-5H3;8-11H,6-7,12H2,1-5H3.
What are the key properties of tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate?
tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate has a molecular weight of 882.70 g/mol, XLogP of 9.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 167596964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).