2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione

C39H36N8O6 — CID 171612559

About 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione (PubChem CID 171612559) has the molecular formula C39H36N8O6 and a molecular weight of 712.77 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione
• PubChem CID: 171612559
• Molecular Formula: C39H36N8O6
• Molecular Weight: 712.77 g/mol
• Exact Mass: 712.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione
• SMILES: CC(C)(c1ccc(OCc2ccnc(-n3cnnc3)n2)cc1)c1ccc(OC2CC(Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1
• InChI: InChI=1S/C39H36N8O6/c1-39(2,23-3-8-28(9-4-23)52-20-26-15-16-40-38(44-26)46-21-41-42-22-46)24-5-10-29(11-6-24)53-30-17-27(18-30)43-25-7-12-31-32(19-25)37(51)47(36(31)50)33-13-14-34(48)45-35(33)49/h3-12,15-16,19,21-22,27,30,33,43H,13-14,17-18,20H2,1-2H3,(H,45,48,49)
• InChIKey: JCDHQNCWFBKBFZ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 170.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.77
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione (CID 171612559) is 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione is CC(C)(c1ccc(OCc2ccnc(-n3cnnc3)n2)cc1)c1ccc(OC2CC(Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione?

The InChIKey is JCDHQNCWFBKBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N8O6/c1-39(2,23-3-8-28(9-4-23)52-20-26-15-16-40-38(44-26)46-21-41-42-22-46)24-5-10-29(11-6-24)53-30-17-27(18-30)43-25-7-12-31-32(19-25)37(51)47(36(31)50)33-13-14-34(48)45-35(33)49/h3-12,15-16,19,21-22,27,30,33,43H,13-14,17-18,20H2,1-2H3,(H,45,48,49).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione has a molecular weight of 712.77 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[2-[4-[[2-(1,2,4-triazol-4-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 171612559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).