3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride

C15H18ClN5O — CID 118051311

IUPAC3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride
SMILESCl.c1cnn2cc(C3=NC4(CN5CCC4CC5)ON3)cc2c1
InChIInChI=1S/C15H17N5O.ClH/c1-2-13-8-11(9-20(13)16-5-1)14-17-15(21-18-14)10-19-6-3-12(15)4-7-19;/h1-2,5,8-9,12H,3-4,6-7,10H2,(H,17,18);1H
InChIKeyGNNVBHPVBBUNID-UHFFFAOYSA-N
MW319.80 g/mol
LogP1.46
Rot. Bonds1

About 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride

3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride (PubChem CID 118051311) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride.

Molecular Properties

Compound Name3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride
PubChem CID118051311
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride
SMILESCl.c1cnn2cc(C3=NC4(CN5CCC4CC5)ON3)cc2c1
InChIInChI=1S/C15H17N5O.ClH/c1-2-13-8-11(9-20(13)16-5-1)14-17-15(21-18-14)10-19-6-3-12(15)4-7-19;/h1-2,5,8-9,12H,3-4,6-7,10H2,(H,17,18);1H
InChIKeyGNNVBHPVBBUNID-UHFFFAOYSA-N
XLogP1.46
TPSA54.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride?
The IUPAC name of 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride (CID 118051311) is 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride.
What is the SMILES notation for 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride?
The canonical SMILES for 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride is Cl.c1cnn2cc(C3=NC4(CN5CCC4CC5)ON3)cc2c1.
What is the InChIKey of 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride?
The InChIKey is GNNVBHPVBBUNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O.ClH/c1-2-13-8-11(9-20(13)16-5-1)14-17-15(21-18-14)10-19-6-3-12(15)4-7-19;/h1-2,5,8-9,12H,3-4,6-7,10H2,(H,17,18);1H.
What are the key properties of 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride?
3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride has a molecular weight of 319.80 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-pyrrolo[1,2-b]pyridazin-6-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole];hydrochloride is sourced from PubChem (CID 118051311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).