3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine

C15H19ClN4 — CID 79276321

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCl)n2C1CN2CCC1CC2
InChIInChI=1S/C15H19ClN4/c1-10-2-5-17-15-14(10)18-13(8-16)20(15)12-9-19-6-3-11(12)4-7-19/h2,5,11-12H,3-4,6-9H2,1H3
InChIKeyODFUTQWDDBUDLF-UHFFFAOYSA-N
MW290.80 g/mol
LogP2.75
Rot. Bonds2

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine

3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine (PubChem CID 79276321) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
PubChem CID79276321
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCl)n2C1CN2CCC1CC2
InChIInChI=1S/C15H19ClN4/c1-10-2-5-17-15-14(10)18-13(8-16)20(15)12-9-19-6-3-11(12)4-7-19/h2,5,11-12H,3-4,6-9H2,1H3
InChIKeyODFUTQWDDBUDLF-UHFFFAOYSA-N
XLogP2.75
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine (CID 79276321) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine is Cc1ccnc2c1nc(CCl)n2C1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
The InChIKey is ODFUTQWDDBUDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-10-2-5-17-15-14(10)18-13(8-16)20(15)12-9-19-6-3-11(12)4-7-19/h2,5,11-12H,3-4,6-9H2,1H3.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
3-(1-azabicyclo[2.2.2]octan-3-yl)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine has a molecular weight of 290.80 g/mol, XLogP of 2.75, 2 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)-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 79276321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).