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

C16H21N3O4S — CID 113082634

IUPAC6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCCCCS(=O)(=O)N1CCC(N2C(=O)c3cccnc3C2=O)CC1
InChIInChI=1S/C16H21N3O4S/c1-2-3-11-24(22,23)18-9-6-12(7-10-18)19-15(20)13-5-4-8-17-14(13)16(19)21/h4-5,8,12H,2-3,6-7,9-11H2,1H3
InChIKeyVAHAKEVMKSOMAG-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.27
Rot. Bonds5

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

6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 113082634) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID113082634
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCCCCS(=O)(=O)N1CCC(N2C(=O)c3cccnc3C2=O)CC1
InChIInChI=1S/C16H21N3O4S/c1-2-3-11-24(22,23)18-9-6-12(7-10-18)19-15(20)13-5-4-8-17-14(13)16(19)21/h4-5,8,12H,2-3,6-7,9-11H2,1H3
InChIKeyVAHAKEVMKSOMAG-UHFFFAOYSA-N
XLogP1.27
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.27
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-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione (CID 113082634) is 6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione is CCCCS(=O)(=O)N1CCC(N2C(=O)c3cccnc3C2=O)CC1.
What is the InChIKey of 6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is VAHAKEVMKSOMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-3-11-24(22,23)18-9-6-12(7-10-18)19-15(20)13-5-4-8-17-14(13)16(19)21/h4-5,8,12H,2-3,6-7,9-11H2,1H3.
What are the key properties of 6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione?
6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 351.43 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-butylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 113082634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).