4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane

C19H21N3O3 — CID 66920778

IUPAC4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane
SMILESc1cc2c(cc1-c1ccc(OC3CCN4CCCC3C4)nn1)OCO2
InChIInChI=1S/C19H21N3O3/c1-2-14-11-22(8-1)9-7-16(14)25-19-6-4-15(20-21-19)13-3-5-17-18(10-13)24-12-23-17/h3-6,10,14,16H,1-2,7-9,11-12H2
InChIKeyFEJZOWFGYPOWGT-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.74
Rot. Bonds3

About 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane

4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane (PubChem CID 66920778) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane
PubChem CID66920778
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane
SMILESc1cc2c(cc1-c1ccc(OC3CCN4CCCC3C4)nn1)OCO2
InChIInChI=1S/C19H21N3O3/c1-2-14-11-22(8-1)9-7-16(14)25-19-6-4-15(20-21-19)13-3-5-17-18(10-13)24-12-23-17/h3-6,10,14,16H,1-2,7-9,11-12H2
InChIKeyFEJZOWFGYPOWGT-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane?
The IUPAC name of 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane (CID 66920778) is 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane?
The canonical SMILES for 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane is c1cc2c(cc1-c1ccc(OC3CCN4CCCC3C4)nn1)OCO2.
What is the InChIKey of 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane?
The InChIKey is FEJZOWFGYPOWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-14-11-22(8-1)9-7-16(14)25-19-6-4-15(20-21-19)13-3-5-17-18(10-13)24-12-23-17/h3-6,10,14,16H,1-2,7-9,11-12H2.
What are the key properties of 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane?
4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane has a molecular weight of 339.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 66920778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).