3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

C19H19N3O — CID 11500479

IUPAC3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESC(#Cc1ccc(OC2CN3CCC2CC3)nn1)c1ccccc1
InChIInChI=1S/C19H19N3O/c1-2-4-15(5-3-1)6-7-17-8-9-19(21-20-17)23-18-14-22-12-10-16(18)11-13-22/h1-5,8-9,16,18H,10-14H2
InChIKeyGBCWWFFIDIIHRX-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.35
Rot. Bonds2

About 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 11500479) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID11500479
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESC(#Cc1ccc(OC2CN3CCC2CC3)nn1)c1ccccc1
InChIInChI=1S/C19H19N3O/c1-2-4-15(5-3-1)6-7-17-8-9-19(21-20-17)23-18-14-22-12-10-16(18)11-13-22/h1-5,8-9,16,18H,10-14H2
InChIKeyGBCWWFFIDIIHRX-UHFFFAOYSA-N
XLogP2.35
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 11500479) is 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is C(#Cc1ccc(OC2CN3CCC2CC3)nn1)c1ccccc1.
What is the InChIKey of 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is GBCWWFFIDIIHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-2-4-15(5-3-1)6-7-17-8-9-19(21-20-17)23-18-14-22-12-10-16(18)11-13-22/h1-5,8-9,16,18H,10-14H2.
What are the key properties of 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 305.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 11500479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).