(3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

C15H20N2O3S — CID 97369151

IUPAC(3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3CNC(=O)[C@H](C)[C@@H]3C2)c1
InChIInChI=1S/C15H20N2O3S/c1-10-4-3-5-13(6-10)21(19,20)17-8-12-7-16-15(18)11(2)14(12)9-17/h3-6,11-12,14H,7-9H2,1-2H3,(H,16,18)/t11-,12+,14+/m1/s1
InChIKeyYIBMVZNJHBFKFG-DYEKYZERSA-N
MW308.40 g/mol
LogP1.00
Rot. Bonds2

About (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

(3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (PubChem CID 97369151) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
PubChem CID97369151
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3CNC(=O)[C@H](C)[C@@H]3C2)c1
InChIInChI=1S/C15H20N2O3S/c1-10-4-3-5-13(6-10)21(19,20)17-8-12-7-16-15(18)11(2)14(12)9-17/h3-6,11-12,14H,7-9H2,1-2H3,(H,16,18)/t11-,12+,14+/m1/s1
InChIKeyYIBMVZNJHBFKFG-DYEKYZERSA-N
XLogP1.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The IUPAC name of (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (CID 97369151) is (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.
What is the SMILES notation for (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The canonical SMILES for (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is Cc1cccc(S(=O)(=O)N2C[C@@H]3CNC(=O)[C@H](C)[C@@H]3C2)c1.
What is the InChIKey of (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The InChIKey is YIBMVZNJHBFKFG-DYEKYZERSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-4-3-5-13(6-10)21(19,20)17-8-12-7-16-15(18)11(2)14(12)9-17/h3-6,11-12,14H,7-9H2,1-2H3,(H,16,18)/t11-,12+,14+/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
(3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one has a molecular weight of 308.40 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is sourced from PubChem (CID 97369151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).