3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid

C12H16N4O2 — CID 80517876

IUPAC3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1NC1CN2CCC1CC2
InChIInChI=1S/C12H16N4O2/c17-12(18)9-1-4-13-15-11(9)14-10-7-16-5-2-8(10)3-6-16/h1,4,8,10H,2-3,5-7H2,(H,14,15)(H,17,18)
InChIKeyLTAXMSHOJSSVTN-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.68
Rot. Bonds3

About 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid

3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid (PubChem CID 80517876) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid
PubChem CID80517876
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1NC1CN2CCC1CC2
InChIInChI=1S/C12H16N4O2/c17-12(18)9-1-4-13-15-11(9)14-10-7-16-5-2-8(10)3-6-16/h1,4,8,10H,2-3,5-7H2,(H,14,15)(H,17,18)
InChIKeyLTAXMSHOJSSVTN-UHFFFAOYSA-N
XLogP0.68
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
3-[[(1S)-2,2-dimethylcyclopropyl]amino]pyridazine-4-carboxylic acid
CID 124512624
2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid
CID 114194748
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 43321974
6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide
CID 24709236
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
CID 43694209
3-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrazine-2,3-diamine
CID 102983633
methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 61307614
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate
CID 113306641
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
CID 79523086
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid (CID 80517876) is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid is O=C(O)c1ccnnc1NC1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid?
The InChIKey is LTAXMSHOJSSVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-12(18)9-1-4-13-15-11(9)14-10-7-16-5-2-8(10)3-6-16/h1,4,8,10H,2-3,5-7H2,(H,14,15)(H,17,18).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid?
3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid has a molecular weight of 248.29 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).