benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate

C22H29BrN4O3Si — CID 66820472

IUPACbenzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc2cc(Br)cnc2n1COCC[Si](C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H29BrN4O3Si/c1-26(22(28)30-15-17-8-6-5-7-9-17)14-20-25-19-12-18(23)13-24-21(19)27(20)16-29-10-11-31(2,3)4/h5-9,12-13H,10-11,14-16H2,1-4H3
InChIKeyIUHIZGLMKAIWDH-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.27
Rot. Bonds9

About benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate

benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate (PubChem CID 66820472) has the molecular formula C22H29BrN4O3Si and a molecular weight of 505.49 g/mol. Its IUPAC name is benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate
PubChem CID66820472
Molecular FormulaC22H29BrN4O3Si
Molecular Weight505.49 g/mol
Exact Mass504.12
IUPAC Namebenzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc2cc(Br)cnc2n1COCC[Si](C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H29BrN4O3Si/c1-26(22(28)30-15-17-8-6-5-7-9-17)14-20-25-19-12-18(23)13-24-21(19)27(20)16-29-10-11-31(2,3)4/h5-9,12-13H,10-11,14-16H2,1-4H3
InChIKeyIUHIZGLMKAIWDH-UHFFFAOYSA-N
XLogP5.27
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate (CID 66820472) is benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate is CN(Cc1nc2cc(Br)cnc2n1COCC[Si](C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is IUHIZGLMKAIWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O3Si/c1-26(22(28)30-15-17-8-6-5-7-9-17)14-20-25-19-12-18(23)13-24-21(19)27(20)16-29-10-11-31(2,3)4/h5-9,12-13H,10-11,14-16H2,1-4H3.
What are the key properties of benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate?
benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 505.49 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 66820472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).