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

C38H36N8O6 — CID 171572677

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione (PubChem CID 171572677) has the molecular formula C38H36N8O6 and a molecular weight of 700.76 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione
• PubChem CID: 171572677
• Molecular Formula: C38H36N8O6
• Molecular Weight: 700.76 g/mol
• Exact Mass: 700.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione
• SMILES: CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(OCc2ccnc(-n3ccnn3)n2)cc1
• InChI: InChI=1S/C38H36N8O6/c1-38(2,25-6-11-29(12-7-25)52-23-27-16-18-40-37(42-27)45-20-19-41-44-45)24-4-9-28(10-5-24)51-21-3-17-39-26-8-13-30-31(22-26)36(50)46(35(30)49)32-14-15-33(47)43-34(32)48/h4-13,16,18-20,22,32,39H,3,14-15,17,21,23H2,1-2H3,(H,43,47,48)
• InChIKey: LUSOMPXARJHIBF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 170.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.76
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione (CID 171572677) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione is CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(OCc2ccnc(-n3ccnn3)n2)cc1.

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

The InChIKey is LUSOMPXARJHIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N8O6/c1-38(2,25-6-11-29(12-7-25)52-23-27-16-18-40-37(42-27)45-20-19-41-44-45)24-4-9-28(10-5-24)51-21-3-17-39-26-8-13-30-31(22-26)36(50)46(35(30)49)32-14-15-33(47)43-34(32)48/h4-13,16,18-20,22,32,39H,3,14-15,17,21,23H2,1-2H3,(H,43,47,48).

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione has a molecular weight of 700.76 g/mol, XLogP of 4.24, 13 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-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 171572677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).