3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one

C13H19N3O3S — CID 79946198

IUPAC3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1c[nH]ccc1=O
InChIInChI=1S/C13H19N3O3S/c1-10-8-15-6-2-3-11(15)9-16(10)20(18,19)13-7-14-5-4-12(13)17/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,14,17)
InChIKeyIJKIJTOVVHFJMM-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.23
Rot. Bonds2

About 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one

3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one (PubChem CID 79946198) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one
PubChem CID79946198
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1c[nH]ccc1=O
InChIInChI=1S/C13H19N3O3S/c1-10-8-15-6-2-3-11(15)9-16(10)20(18,19)13-7-14-5-4-12(13)17/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,14,17)
InChIKeyIJKIJTOVVHFJMM-UHFFFAOYSA-N
XLogP0.23
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one with MolForge

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Related Compounds

2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78959724
5-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
CID 79928713
2-(2-bromo-4-methylphenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78959685
4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
CID 79941038
3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one
CID 114539246
2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71931391
[3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]thiophen-2-yl]methanamine
CID 79919969
[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]thiophen-2-yl]methanamine
CID 79942950
3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 95768190
5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
CID 115625427
(3R,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124840984
(3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 97214451

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one?
The IUPAC name of 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one (CID 79946198) is 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one?
The canonical SMILES for 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one is CC1CN2CCCC2CN1S(=O)(=O)c1c[nH]ccc1=O.
What is the InChIKey of 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one?
The InChIKey is IJKIJTOVVHFJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10-8-15-6-2-3-11(15)9-16(10)20(18,19)13-7-14-5-4-12(13)17/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,14,17).
What are the key properties of 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one?
3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one has a molecular weight of 297.38 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one is sourced from PubChem (CID 79946198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).