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

C19H21N3O4S — CID 146119834

IUPAC(3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]12
InChIInChI=1S/C19H21N3O4S/c1-26-18-16-12-21(27(24,25)15-8-5-9-20-10-15)13-17(16)22(19(18)23)11-14-6-3-2-4-7-14/h2-10,16-18H,11-13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyQAQSGRNIGOLGQH-KSZLIROESA-N
MW387.46 g/mol
LogP1.13
Rot. Bonds5

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

(3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119834) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119834
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]12
InChIInChI=1S/C19H21N3O4S/c1-26-18-16-12-21(27(24,25)15-8-5-9-20-10-15)13-17(16)22(19(18)23)11-14-6-3-2-4-7-14/h2-10,16-18H,11-13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyQAQSGRNIGOLGQH-KSZLIROESA-N
XLogP1.13
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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(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
(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
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
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1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
(3R,4S)-N,N-dimethyl-4-propan-2-yl-1-pyridin-3-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 154898078
(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119754
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265415
(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
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CID 51079484
3-[(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 166622070
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119834) is (3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is QAQSGRNIGOLGQH-KSZLIROESA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-26-18-16-12-21(27(24,25)15-8-5-9-20-10-15)13-17(16)22(19(18)23)11-14-6-3-2-4-7-14/h2-10,16-18H,11-13H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 387.46 g/mol, XLogP of 1.13, 5 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-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).