3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane

C19H21N3O3 — CID 68717270

IUPAC3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCC1C(Oc2nnccc2-c2ccc3c(c2)OCO3)C2CCN1CC2
InChIInChI=1S/C19H21N3O3/c1-12-18(13-5-8-22(12)9-6-13)25-19-15(4-7-20-21-19)14-2-3-16-17(10-14)24-11-23-16/h2-4,7,10,12-13,18H,5-6,8-9,11H2,1H3
InChIKeyGGUNEJFOVIZSQZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.73
Rot. Bonds3

About 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane

3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane (PubChem CID 68717270) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
PubChem CID68717270
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCC1C(Oc2nnccc2-c2ccc3c(c2)OCO3)C2CCN1CC2
InChIInChI=1S/C19H21N3O3/c1-12-18(13-5-8-22(12)9-6-13)25-19-15(4-7-20-21-19)14-2-3-16-17(10-14)24-11-23-16/h2-4,7,10,12-13,18H,5-6,8-9,11H2,1H3
InChIKeyGGUNEJFOVIZSQZ-UHFFFAOYSA-N
XLogP2.73
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane (CID 68717270) is 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane is CC1C(Oc2nnccc2-c2ccc3c(c2)OCO3)C2CCN1CC2.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
The InChIKey is GGUNEJFOVIZSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-18(13-5-8-22(12)9-6-13)25-19-15(4-7-20-21-19)14-2-3-16-17(10-14)24-11-23-16/h2-4,7,10,12-13,18H,5-6,8-9,11H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane has a molecular weight of 339.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68717270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).