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

C19H19N3O — CID 24776034

IUPAC(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESC(#Cc1ccc(O[C@H]2CN3CCC2CC3)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/t18-/m0/s1
InChIKeyGBCWWFFIDIIHRX-SFHVURJKSA-N
MW305.38 g/mol
LogP2.35
Rot. Bonds2

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

(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 24776034) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is (3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID24776034
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESC(#Cc1ccc(O[C@H]2CN3CCC2CC3)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/t18-/m0/s1
InChIKeyGBCWWFFIDIIHRX-SFHVURJKSA-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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Related Compounds

3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 11500479
(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 160521461
(3R)-3-pyridazin-3-yloxy-1-azabicyclo[2.2.2]octane
CID 141162884
3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid
CID 67070112
3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
CID 18986077
3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole
CID 10334263
5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole
CID 11472679
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole
CID 177372527
3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 70194916
10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane
CID 24899100
[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-trimethylstannane
CID 21072606
2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol
CID 91565469

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 24776034) is (3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is C(#Cc1ccc(O[C@H]2CN3CCC2CC3)nn1)c1ccccc1.
What is the InChIKey of (3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is GBCWWFFIDIIHRX-SFHVURJKSA-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/t18-/m0/s1.
What are the key properties of (3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
(3R)-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 (3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 24776034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).