3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one

C12H16N4O2 — CID 114040889

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCCC2CNCC21
InChIInChI=1S/C12H16N4O2/c17-11-4-3-9(14-15-11)12(18)16-5-1-2-8-6-13-7-10(8)16/h3-4,8,10,13H,1-2,5-7H2,(H,15,17)
InChIKeyOFJLTDWOTUCMSM-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.41
Rot. Bonds1

About 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one

3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one (PubChem CID 114040889) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one
PubChem CID114040889
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCCC2CNCC21
InChIInChI=1S/C12H16N4O2/c17-11-4-3-9(14-15-11)12(18)16-5-1-2-8-6-13-7-10(8)16/h3-4,8,10,13H,1-2,5-7H2,(H,15,17)
InChIKeyOFJLTDWOTUCMSM-UHFFFAOYSA-N
XLogP-0.41
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355515
3-(2-ethylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 110671096
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 102679522
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1,2,5-thiadiazol-3-yl)methanone
CID 102679272
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2,6-dihydroxyphenyl)methanone
CID 107690450
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1H-pyrazol-4-yl)methanone
CID 102679170
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazin-2-one
CID 43594544
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 102679145
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone
CID 68603982
3-[2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 110661811
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 43594569

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one (CID 114040889) is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCCC2CNCC21.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one?
The InChIKey is OFJLTDWOTUCMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-11-4-3-9(14-15-11)12(18)16-5-1-2-8-6-13-7-10(8)16/h3-4,8,10,13H,1-2,5-7H2,(H,15,17).
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one?
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one has a molecular weight of 248.29 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one is sourced from PubChem (CID 114040889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).