tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

C39H47BrN12O4 — CID 162153556

IUPACtert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c([nH]1)c(N)nc1cc(-c3ccn[nH]3)ccc12)C(=O)OC(C)(C)C.CCN(Cc1nc2c([nH]1)c(N)nc1cc(Br)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25N7O2.C18H22BrN5O2/c1-5-28(20(29)30-21(2,3)4)11-16-25-17-13-7-6-12(14-8-9-23-27-14)10-15(13)24-19(22)18(17)26-16;1-5-24(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/h6-10H,5,11H2,1-4H3,(H2,22,24)(H,23,27)(H,25,26);6-8H,5,9H2,1-4H3,(H2,20,21)(H,22,23)
InChIKeyZLNLWWNVKPJEAA-UHFFFAOYSA-N
MW827.79 g/mol
LogP8.05
Rot. Bonds7

About tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (PubChem CID 162153556) has the molecular formula C39H47BrN12O4 and a molecular weight of 827.79 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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
PubChem CID162153556
Molecular FormulaC39H47BrN12O4
Molecular Weight827.79 g/mol
Exact Mass826.30
IUPAC Nametert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c([nH]1)c(N)nc1cc(-c3ccn[nH]3)ccc12)C(=O)OC(C)(C)C.CCN(Cc1nc2c([nH]1)c(N)nc1cc(Br)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25N7O2.C18H22BrN5O2/c1-5-28(20(29)30-21(2,3)4)11-16-25-17-13-7-6-12(14-8-9-23-27-14)10-15(13)24-19(22)18(17)26-16;1-5-24(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/h6-10H,5,11H2,1-4H3,(H2,22,24)(H,23,27)(H,25,26);6-8H,5,9H2,1-4H3,(H2,20,21)(H,22,23)
InChIKeyZLNLWWNVKPJEAA-UHFFFAOYSA-N
XLogP8.05
TPSA222.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.79
LogP ≤ 58.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate with MolForge

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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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (CID 162153556) is tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is CCN(Cc1nc2c([nH]1)c(N)nc1cc(-c3ccn[nH]3)ccc12)C(=O)OC(C)(C)C.CCN(Cc1nc2c([nH]1)c(N)nc1cc(Br)ccc12)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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?
The InChIKey is ZLNLWWNVKPJEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2.C18H22BrN5O2/c1-5-28(20(29)30-21(2,3)4)11-16-25-17-13-7-6-12(14-8-9-23-27-14)10-15(13)24-19(22)18(17)26-16;1-5-24(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/h6-10H,5,11H2,1-4H3,(H2,22,24)(H,23,27)(H,25,26);6-8H,5,9H2,1-4H3,(H2,20,21)(H,22,23).
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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate has a molecular weight of 827.79 g/mol, XLogP of 8.05, 7 rotatable bonds, 5 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-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 162153556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).