[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone

C20H24N4O3S — CID 171915856

IUPAC[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
SMILESCCCS(=O)(=O)N1C[C@H]2CN(C(=O)c3cnccn3)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C20H24N4O3S/c1-2-10-28(26,27)23-12-16-13-24(20(25)18-11-21-8-9-22-18)19(17(16)14-23)15-6-4-3-5-7-15/h3-9,11,16-17,19H,2,10,12-14H2,1H3/t16-,17-,19+/m0/s1
InChIKeyVRYOSDDHCFMDEG-JENIJYKNSA-N
MW400.50 g/mol
LogP1.96
Rot. Bonds5

About [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone

[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone (PubChem CID 171915856) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
PubChem CID171915856
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
SMILESCCCS(=O)(=O)N1C[C@H]2CN(C(=O)c3cnccn3)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C20H24N4O3S/c1-2-10-28(26,27)23-12-16-13-24(20(25)18-11-21-8-9-22-18)19(17(16)14-23)15-6-4-3-5-7-15/h3-9,11,16-17,19H,2,10,12-14H2,1H3/t16-,17-,19+/m0/s1
InChIKeyVRYOSDDHCFMDEG-JENIJYKNSA-N
XLogP1.96
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170504412
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 170510306
(4-methyl-2-phenylpiperazin-1-yl)-pyrazin-2-ylmethanone
CID 51251944
[(3aR,4S,6aS)-4-phenyl-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 170506637
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
1-[(3S)-3-phenyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 124951880
1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 171913808
[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 110810537
(2-methyl-6-phenylmorpholin-4-yl)-pyrazin-2-ylmethanone
CID 47914748
[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-pyrazin-2-ylmethanone
CID 94823256
[4-(benzenesulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 27509869
(3-methyl-2,3-dihydroindol-1-yl)-pyrazin-2-ylmethanone
CID 110751082

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone (CID 171915856) is [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone is CCCS(=O)(=O)N1C[C@H]2CN(C(=O)c3cnccn3)[C@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone?
The InChIKey is VRYOSDDHCFMDEG-JENIJYKNSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-2-10-28(26,27)23-12-16-13-24(20(25)18-11-21-8-9-22-18)19(17(16)14-23)15-6-4-3-5-7-15/h3-9,11,16-17,19H,2,10,12-14H2,1H3/t16-,17-,19+/m0/s1.
What are the key properties of [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone?
[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone has a molecular weight of 400.50 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 171915856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).