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

C25H20ClN7O5 — CID 178100909

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

1-[[3-(2-chloro-3-pyrimidin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 178100909) has the molecular formula C25H20ClN7O5 and a molecular weight of 533.93 g/mol. Its IUPAC name is 1-[[3-(2-chloro-3-pyrimidin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

• Compound Name: 1-[[3-(2-chloro-3-pyrimidin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
• PubChem CID: 178100909
• Molecular Formula: C25H20ClN7O5
• Molecular Weight: 533.93 g/mol
• Exact Mass: 533.12
• IUPAC Name: 1-[[3-(2-chloro-3-pyrimidin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
• SMILES: O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccncn5)c4Cl)no2)CCC3)C(=O)N1
• InChI: InChI=1S/C25H20ClN7O5/c26-20-13(16-8-9-27-12-28-16)3-1-4-14(20)22-30-19(38-31-22)11-32-10-2-5-15-21(32)25(37)33(24(15)36)17-6-7-18(34)29-23(17)35/h1,3-4,8-9,12,17H,2,5-7,10-11H2,(H,29,34,35)
• InChIKey: MYVVPOHZUYAIAF-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 151.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.93
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(2-chloro-3-pyrimidin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 178100909) is 1-[[3-(2-chloro-3-pyrimidin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

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

The canonical SMILES for 1-[[3-(2-chloro-3-pyrimidin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccncn5)c4Cl)no2)CCC3)C(=O)N1.

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

The InChIKey is MYVVPOHZUYAIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O5/c26-20-13(16-8-9-27-12-28-16)3-1-4-14(20)22-30-19(38-31-22)11-32-10-2-5-15-21(32)25(37)33(24(15)36)17-6-7-18(34)29-23(17)35/h1,3-4,8-9,12,17H,2,5-7,10-11H2,(H,29,34,35).

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

1-[[3-(2-chloro-3-pyrimidin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 533.93 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2-chloro-3-pyrimidin-4-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 178100909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).