(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C22H26N2O4S — CID 146119771

IUPAC(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]12
InChIInChI=1S/C22H26N2O4S/c1-28-21-19-14-23(12-17-8-10-18(11-9-17)29(2,26)27)15-20(19)24(22(21)25)13-16-6-4-3-5-7-16/h3-11,19-21H,12-15H2,1-2H3/t19-,20+,21-/m0/s1
InChIKeyQAYLTCZVMRCCOB-HBMCJLEFSA-N
MW414.53 g/mol
LogP1.95
Rot. Bonds6

About (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119771) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119771
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]12
InChIInChI=1S/C22H26N2O4S/c1-28-21-19-14-23(12-17-8-10-18(11-9-17)29(2,26)27)15-20(19)24(22(21)25)13-16-6-4-3-5-7-16/h3-11,19-21H,12-15H2,1-2H3/t19-,20+,21-/m0/s1
InChIKeyQAYLTCZVMRCCOB-HBMCJLEFSA-N
XLogP1.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119834
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119822
(3S,3aS,6aS)-1-benzyl-3-methoxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119803
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368585
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
CID 102475889
2-benzyl-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole
CID 19795703
(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119713
[(3S,3aS,6aS)-1-benzyl-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-3-yl] N-(4-methoxyphenyl)carbamate
CID 146120008
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
(3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119802
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119771) is (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is QAYLTCZVMRCCOB-HBMCJLEFSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-28-21-19-14-23(12-17-8-10-18(11-9-17)29(2,26)27)15-20(19)24(22(21)25)13-16-6-4-3-5-7-16/h3-11,19-21H,12-15H2,1-2H3/t19-,20+,21-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 414.53 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).