6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione

C13H15N3O4S — CID 113082631

IUPAC6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCS(=O)(=O)N1CCC(N2C(=O)c3cccnc3C2=O)CC1
InChIInChI=1S/C13H15N3O4S/c1-21(19,20)15-7-4-9(5-8-15)16-12(17)10-3-2-6-14-11(10)13(16)18/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyMWJFUMHUPLOWSV-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.10
Rot. Bonds2

About 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione

6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 113082631) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID113082631
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCS(=O)(=O)N1CCC(N2C(=O)c3cccnc3C2=O)CC1
InChIInChI=1S/C13H15N3O4S/c1-21(19,20)15-7-4-9(5-8-15)16-12(17)10-3-2-6-14-11(10)13(16)18/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyMWJFUMHUPLOWSV-UHFFFAOYSA-N
XLogP0.10
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione (CID 113082631) is 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione is CS(=O)(=O)N1CCC(N2C(=O)c3cccnc3C2=O)CC1.
What is the InChIKey of 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is MWJFUMHUPLOWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-21(19,20)15-7-4-9(5-8-15)16-12(17)10-3-2-6-14-11(10)13(16)18/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione?
6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 309.35 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 113082631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).