tert-butyl N-[(4-amino-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

C36H44Br2N9O5+ — CID 159383690

IUPACtert-butyl N-[(4-amino-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
SMILESCCN(Cc1nc2c([nH]1)c(N)nc1cc(Br)ccc12)C(=O)OC(C)(C)C.CCN(Cc1nc2c(c[n+](O)c3cc(Br)ccc23)[nH]1)C(=O)OC(C)(C)C
InChIInChI=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/p+1
InChIKeyTVJSZEDPEHHJNV-UHFFFAOYSA-O
MW842.61 g/mol
LogP7.97
Rot. Bonds6

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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate (PubChem CID 159383690) has the molecular formula C36H44Br2N9O5+ and a molecular weight of 842.61 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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-amino-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
PubChem CID159383690
Molecular FormulaC36H44Br2N9O5+
Molecular Weight842.61 g/mol
Exact Mass840.18
IUPAC Nametert-butyl N-[(4-amino-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
SMILESCCN(Cc1nc2c([nH]1)c(N)nc1cc(Br)ccc12)C(=O)OC(C)(C)C.CCN(Cc1nc2c(c[n+](O)c3cc(Br)ccc23)[nH]1)C(=O)OC(C)(C)C
InChIInChI=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/p+1
InChIKeyTVJSZEDPEHHJNV-UHFFFAOYSA-O
XLogP7.97
TPSA179.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.61
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(4-amino-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 with MolForge

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Related Compounds

2-(7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)-N,N-dimethylaniline
CID 57394269
tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate
CID 155727130
tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 163675412
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
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
Tert-butyl 4-[(4-amino-7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)methyl]piperidine-1-carboxylate
CID 21984423
tert-butyl 4-[2-(4-amino-7-bromo-2-ethoxymethyl-1H-imidazo[4,5-c]quinolin-1-yl)ethyl]-4-oxidopiperazine-1-carboxylate
CID 21984440

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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate (CID 159383690) 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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate is CCN(Cc1nc2c([nH]1)c(N)nc1cc(Br)ccc12)C(=O)OC(C)(C)C.CCN(Cc1nc2c(c[n+](O)c3cc(Br)ccc23)[nH]1)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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate?
The InChIKey is TVJSZEDPEHHJNV-UHFFFAOYSA-O. 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/p+1.
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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate has a molecular weight of 842.61 g/mol, XLogP of 7.97, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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-hydroxy-3H-imidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 159383690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).