ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate

C22H27N5O3 — CID 11350372

IUPACethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C22H27N5O3/c1-3-29-22(28)15(2)23-24-18-6-4-16(5-7-18)19-8-9-21(26-25-19)30-20-14-27-12-10-17(20)11-13-27/h4-9,17,20,24H,3,10-14H2,1-2H3/b23-15+/t20-/m0/s1
InChIKeyADGVFDLEJQELHZ-VRMLFSPKSA-N
MW409.49 g/mol
LogP2.97
Rot. Bonds7

About ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate

ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate (PubChem CID 11350372) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate
PubChem CID11350372
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nameethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C22H27N5O3/c1-3-29-22(28)15(2)23-24-18-6-4-16(5-7-18)19-8-9-21(26-25-19)30-20-14-27-12-10-17(20)11-13-27/h4-9,17,20,24H,3,10-14H2,1-2H3/b23-15+/t20-/m0/s1
InChIKeyADGVFDLEJQELHZ-VRMLFSPKSA-N
XLogP2.97
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate with MolForge

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Related Compounds

4-{2-[(6-Phenylpyridazin-3-YL)oxy]hex-5-EN-1-YL}morpholine
CID 56909570
(Rac.)-3-[6-(4-fluorophenyl)-pyridazin-3-yloxy]-1-aza-bicyclo[2.2.2]octane
CID 9817766
3-[6-(2-Fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 11529953
(2S,3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 11652786
(3R)-3-[6-(4-fluorophenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 16727409
(3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 50914969
(3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 50939026
3-[6-(2-Fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 67042221
3-[6-(2,5-Difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 67042233
4-{6-[(3R)-1-Aza-bicyclo[2.2.2]oct-3-yloxy]-pyridazin-3-yl}-2-nitro phenylamine trifluoroacetate
CID 67070087
(3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
CID 68540625
(2R,3S)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 68625027

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate (CID 11350372) is ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate is CCOC(=O)/C(C)=N/Nc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)cc1.
What is the InChIKey of ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate?
The InChIKey is ADGVFDLEJQELHZ-VRMLFSPKSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-29-22(28)15(2)23-24-18-6-4-16(5-7-18)19-8-9-21(26-25-19)30-20-14-27-12-10-17(20)11-13-27/h4-9,17,20,24H,3,10-14H2,1-2H3/b23-15+/t20-/m0/s1.
What are the key properties of ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate?
ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate has a molecular weight of 409.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]phenyl]hydrazinylidene]propanoate is sourced from PubChem (CID 11350372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).