3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine

C15H18BrClN4 — CID 79280056

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine
SMILESClCCc1nc2cc(Br)cnc2n1C1CN2CCC1CC2
InChIInChI=1S/C15H18BrClN4/c16-11-7-12-15(18-8-11)21(14(19-12)1-4-17)13-9-20-5-2-10(13)3-6-20/h7-8,10,13H,1-6,9H2
InChIKeyUNRVQJOARFIJCF-UHFFFAOYSA-N
MW369.69 g/mol
LogP3.24
Rot. Bonds3

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine

3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine (PubChem CID 79280056) has the molecular formula C15H18BrClN4 and a molecular weight of 369.69 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine
PubChem CID79280056
Molecular FormulaC15H18BrClN4
Molecular Weight369.69 g/mol
Exact Mass368.04
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine
SMILESClCCc1nc2cc(Br)cnc2n1C1CN2CCC1CC2
InChIInChI=1S/C15H18BrClN4/c16-11-7-12-15(18-8-11)21(14(19-12)1-4-17)13-9-20-5-2-10(13)3-6-20/h7-8,10,13H,1-6,9H2
InChIKeyUNRVQJOARFIJCF-UHFFFAOYSA-N
XLogP3.24
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.69
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(2-chloroethyl)-3-cyclobutylimidazo[4,5-b]pyridine
CID 79302688
6-bromo-2-(2-chloroethyl)-3-(2,2,3,3-tetramethylcyclopropyl)imidazo[4,5-b]pyridine
CID 79363129
6-bromo-2-(2-chloroethyl)-3-(oxan-4-yl)imidazo[4,5-b]pyridine
CID 79302179
6-bromo-2-(2-chloroethyl)-3-(3-methylcyclopentyl)imidazo[4,5-b]pyridine
CID 114548562
6-bromo-2-(2-chloroethyl)-3-(4-ethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79278792
6-bromo-2-(2-chloroethyl)-3-(3-ethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79280268
6-bromo-2-(2-chloroethyl)-3-(2-cyclopentylethyl)imidazo[4,5-b]pyridine
CID 79302391
6-bromo-2-(chloromethyl)-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
CID 79302450
6-bromo-2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 80585975
6-bromo-2-(chloromethyl)-3-(2-methoxycyclopentyl)imidazo[4,5-b]pyridine
CID 79302547
6-bromo-2-(2-chloroethyl)-3-(thian-2-ylmethyl)imidazo[4,5-b]pyridine
CID 80612195
6-bromo-2-(2-chloroethyl)-3-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 79302094

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine (CID 79280056) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine is ClCCc1nc2cc(Br)cnc2n1C1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine?
The InChIKey is UNRVQJOARFIJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN4/c16-11-7-12-15(18-8-11)21(14(19-12)1-4-17)13-9-20-5-2-10(13)3-6-20/h7-8,10,13H,1-6,9H2.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine?
3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine has a molecular weight of 369.69 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 79280056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).