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

C36H43Br2N8O5+ — CID 159265287

IUPACtert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c(c[n+](O)c3cc(Br)ccc23)[nH]1)C(=O)OC(C)(C)C.CCN(Cc1nc2c(cnc3cc(Br)ccc32)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21BrN4O3.C18H21BrN4O2/c1-5-22(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;1-5-23(17(24)25-18(2,3)4)10-15-21-14-9-20-13-8-11(19)6-7-12(13)16(14)22-15/h6-9,25H,5,10H2,1-4H3;6-9H,5,10H2,1-4H3,(H,21,22)/p+1
InChIKeyKBJDOCCULYFLQU-UHFFFAOYSA-O
MW827.60 g/mol
LogP8.39
Rot. Bonds6

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

tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate (PubChem CID 159265287) has the molecular formula C36H43Br2N8O5+ and a molecular weight of 827.60 g/mol. Its IUPAC name is tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate
PubChem CID159265287
Molecular FormulaC36H43Br2N8O5+
Molecular Weight827.60 g/mol
Exact Mass825.17
IUPAC Nametert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c(c[n+](O)c3cc(Br)ccc23)[nH]1)C(=O)OC(C)(C)C.CCN(Cc1nc2c(cnc3cc(Br)ccc32)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21BrN4O3.C18H21BrN4O2/c1-5-22(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;1-5-23(17(24)25-18(2,3)4)10-15-21-14-9-20-13-8-11(19)6-7-12(13)16(14)22-15/h6-9,25H,5,10H2,1-4H3;6-9H,5,10H2,1-4H3,(H,21,22)/p+1
InChIKeyKBJDOCCULYFLQU-UHFFFAOYSA-O
XLogP8.39
TPSA153.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.60
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate with MolForge

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Related Compounds

7-bromo-2-(2-nitrophenyl)-3H-imidazo[4,5-c]quinoline
CID 57399485
2-(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)-N,N-dimethylaniline
CID 57394269
tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 163675412
(3R)-3-(4-Phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1'-(tert-butoxycarbonyl)-spiro[1H-beta-carboline-1,4'-piperidine]
CID 9913181
tert-butyl 4-[(7-bromo-2-propyl-1H-imidazo[4,5-c]quinolin-1-yl)methyl]piperidine-1-carboxylate
CID 21984032
Tert-butyl 4-[2-[7-bromo-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]ethyl]-4-oxidopiperazin-4-ium-1-carboxylate
CID 21984078
2-(7-Bromo-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl-tert-butylcarbamic acid
CID 21984118
Tert-butyl 2-[[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]piperidine-1-carboxylate
CID 21984146
Tert-butyl 4-[[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]piperidine-1-carboxylate
CID 21984180
tert-butyl 4-[(7-bromo-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl)methyl]piperidine-1-carboxylate
CID 21984257
tert-Butyl 4-[(4-amino-7-bromo-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl)methyl]piperidine-1-carboxylate
CID 21984269
Tert-butyl 4-[2-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate
CID 21984355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate (CID 159265287) is tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate is CCN(Cc1nc2c(c[n+](O)c3cc(Br)ccc23)[nH]1)C(=O)OC(C)(C)C.CCN(Cc1nc2c(cnc3cc(Br)ccc32)[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?
The InChIKey is KBJDOCCULYFLQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN4O3.C18H21BrN4O2/c1-5-22(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;1-5-23(17(24)25-18(2,3)4)10-15-21-14-9-20-13-8-11(19)6-7-12(13)16(14)22-15/h6-9,25H,5,10H2,1-4H3;6-9H,5,10H2,1-4H3,(H,21,22)/p+1.
What are the key properties of tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate?
tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate has a molecular weight of 827.60 g/mol, XLogP of 8.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-bromo-5-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 159265287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).