6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

C26H22N6O4S — CID 178101046

About 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 178101046) has the molecular formula C26H22N6O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

• Compound Name: 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
• PubChem CID: 178101046
• Molecular Formula: C26H22N6O4S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.14
• IUPAC Name: 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
• SMILES: O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5cccnc5)c4)ns2)CCC3)C(=O)N1
• InChI: InChI=1S/C26H22N6O4S/c33-20-9-8-19(24(34)28-20)32-25(35)18-7-3-11-31(22(18)26(32)36)14-21-29-23(30-37-21)16-5-1-4-15(12-16)17-6-2-10-27-13-17/h1-2,4-6,10,12-13,19H,3,7-9,11,14H2,(H,28,33,34)
• InChIKey: DYLLNZWNWKDGBD-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?

The IUPAC name of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 178101046) is 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

What is the SMILES notation for 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?

The canonical SMILES for 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5cccnc5)c4)ns2)CCC3)C(=O)N1.

What is the InChIKey of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?

The InChIKey is DYLLNZWNWKDGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S/c33-20-9-8-19(24(34)28-20)32-25(35)18-7-3-11-31(22(18)26(32)36)14-21-29-23(30-37-21)16-5-1-4-15(12-16)17-6-2-10-27-13-17/h1-2,4-6,10,12-13,19H,3,7-9,11,14H2,(H,28,33,34).

What are the key properties of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?

6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 514.57 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-pyridin-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 178101046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).