1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one

C22H24N2O3S — CID 171329759

IUPAC1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one
SMILESCS(=O)(=O)N1C[C@H]2CN(C(=O)C=Cc3ccccc3)C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-28(26,27)24-15-19-14-23(21(25)13-12-17-8-4-2-5-9-17)16-20(19)22(24)18-10-6-3-7-11-18/h2-13,19-20,22H,14-16H2,1H3/t19-,20-,22+/m1/s1
InChIKeyCQPUGZCSTDMVQH-SJBKTWHCSA-N
MW396.51 g/mol
LogP2.79
Rot. Bonds4

About 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one

1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 171329759) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one
PubChem CID171329759
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one
SMILESCS(=O)(=O)N1C[C@H]2CN(C(=O)C=Cc3ccccc3)C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-28(26,27)24-15-19-14-23(21(25)13-12-17-8-4-2-5-9-17)16-20(19)22(24)18-10-6-3-7-11-18/h2-13,19-20,22H,14-16H2,1H3/t19-,20-,22+/m1/s1
InChIKeyCQPUGZCSTDMVQH-SJBKTWHCSA-N
XLogP2.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 166615852
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
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1-[(3R,4R)-4-hydroxy-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 171140355
3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 67871205
(E)-1-(3-azidoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 121200458
(3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
CID 170508275
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-phenylprop-2-en-1-one
CID 73168133
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
1-(3-methyl-2-phenylazetidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 71993670
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
CID 171145733

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one (CID 171329759) is 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one is CS(=O)(=O)N1C[C@H]2CN(C(=O)C=Cc3ccccc3)C[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is CQPUGZCSTDMVQH-SJBKTWHCSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-28(26,27)24-15-19-14-23(21(25)13-12-17-8-4-2-5-9-17)16-20(19)22(24)18-10-6-3-7-11-18/h2-13,19-20,22H,14-16H2,1H3/t19-,20-,22+/m1/s1.
What are the key properties of 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one?
1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 396.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171329759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).