3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine

C16H20ClN3O — CID 115323096

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCCl)n(C3CC4CCC3C4)c2n1
InChIInChI=1S/C16H20ClN3O/c1-21-15-5-4-12-16(19-15)20(14(18-12)6-7-17)13-9-10-2-3-11(13)8-10/h4-5,10-11,13H,2-3,6-9H2,1H3
InChIKeyAFYKVRFQBGZTIW-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.58
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine

3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine (PubChem CID 115323096) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine
PubChem CID115323096
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCCl)n(C3CC4CCC3C4)c2n1
InChIInChI=1S/C16H20ClN3O/c1-21-15-5-4-12-16(19-15)20(14(18-12)6-7-17)13-9-10-2-3-11(13)8-10/h4-5,10-11,13H,2-3,6-9H2,1H3
InChIKeyAFYKVRFQBGZTIW-UHFFFAOYSA-N
XLogP3.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.58
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

2-(2-chloroethyl)-5-methoxy-3-(3-methylcyclobutyl)imidazo[4,5-b]pyridine
CID 113467325
2-(2-chloroethyl)-3-cycloheptyl-5-methoxyimidazo[4,5-b]pyridine
CID 115322701
2-(2-chloroethyl)-5-methoxy-3-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridine
CID 115322724
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553577
2-(chloromethyl)-3-(2,3-dimethylcyclohexyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322587
2-(2-chloroethyl)-5-methoxy-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 115323175
2-(2-chloroethyl)-3-(2-cyclopropylethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 113286951
2-(2-chloroethyl)-3-(2-methoxycyclopentyl)-5-methylimidazo[4,5-b]pyridine
CID 81136396
2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322790
2-(2-chloroethyl)-3-(3-ethylpentan-3-yl)-5-methoxyimidazo[4,5-b]pyridine
CID 115323122
3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
CID 106259151
2-(chloromethyl)-3-(dicyclopropylmethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322851

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine (CID 115323096) is 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine is COc1ccc2nc(CCCl)n(C3CC4CCC3C4)c2n1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine?
The InChIKey is AFYKVRFQBGZTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-21-15-5-4-12-16(19-15)20(14(18-12)6-7-17)13-9-10-2-3-11(13)8-10/h4-5,10-11,13H,2-3,6-9H2,1H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine?
3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine has a molecular weight of 305.81 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine is sourced from PubChem (CID 115323096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).