tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate

C30H34N4O7 — CID 67336647

About tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate (PubChem CID 67336647) has the molecular formula C30H34N4O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 67336647
• Molecular Formula: C30H34N4O7
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1
• InChI: InChI=1S/C30H34N4O7/c1-30(2,3)41-29(39)33-15-13-32(14-16-33)27(37)20-9-7-19(8-10-20)18-40-24-6-4-5-21-22(24)17-34(28(21)38)23-11-12-25(35)31-26(23)36/h4-10,23H,11-18H2,1-3H3,(H,31,35,36)
• InChIKey: GJMBZBYTWAJWCQ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate (CID 67336647) is tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate?

The InChIKey is GJMBZBYTWAJWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O7/c1-30(2,3)41-29(39)33-15-13-32(14-16-33)27(37)20-9-7-19(8-10-20)18-40-24-6-4-5-21-22(24)17-34(28(21)38)23-11-12-25(35)31-26(23)36/h4-10,23H,11-18H2,1-3H3,(H,31,35,36).

What are the key properties of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 562.62 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67336647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).