tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

C22H30BrN5O3 — CID 176656377

IUPACtert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c(N)nc3cc(Br)ccc3c2n1CC(C)(C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30BrN5O3/c1-7-27(20(29)31-21(2,3)4)11-16-26-17-18(28(16)12-22(5,6)30)14-9-8-13(23)10-15(14)25-19(17)24/h8-10,30H,7,11-12H2,1-6H3,(H2,24,25)
InChIKeyHEMWGVVOHHJUGK-UHFFFAOYSA-N
MW492.42 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (PubChem CID 176656377) has the molecular formula C22H30BrN5O3 and a molecular weight of 492.42 g/mol. Its IUPAC name is tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
PubChem CID176656377
Molecular FormulaC22H30BrN5O3
Molecular Weight492.42 g/mol
Exact Mass491.15
IUPAC Nametert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c(N)nc3cc(Br)ccc3c2n1CC(C)(C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30BrN5O3/c1-7-27(20(29)31-21(2,3)4)11-16-26-17-18(28(16)12-22(5,6)30)14-9-8-13(23)10-15(14)25-19(17)24/h8-10,30H,7,11-12H2,1-6H3,(H2,24,25)
InChIKeyHEMWGVVOHHJUGK-UHFFFAOYSA-N
XLogP4.46
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (CID 176656377) is tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is CCN(Cc1nc2c(N)nc3cc(Br)ccc3c2n1CC(C)(C)O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?
The InChIKey is HEMWGVVOHHJUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5O3/c1-7-27(20(29)31-21(2,3)4)11-16-26-17-18(28(16)12-22(5,6)30)14-9-8-13(23)10-15(14)25-19(17)24/h8-10,30H,7,11-12H2,1-6H3,(H2,24,25).
What are the key properties of tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?
tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate has a molecular weight of 492.42 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 176656377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).