tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate

C38H52N4O9 — CID 139433369

About tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 139433369) has the molecular formula C38H52N4O9 and a molecular weight of 708.85 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 139433369
• Molecular Formula: C38H52N4O9
• Molecular Weight: 708.85 g/mol
• Exact Mass: 708.37
• IUPAC Name: tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1
• InChI: InChI=1S/C38H52N4O9/c1-38(2,3)51-35(44)13-19-47-21-23-49-24-22-48-20-18-40-14-16-41(17-15-40)25-28-7-9-29(10-8-28)27-50-33-6-4-5-30-31(33)26-42(37(30)46)32-11-12-34(43)39-36(32)45/h4-10,32H,11-27H2,1-3H3,(H,39,43,45)
• InChIKey: CTIJCMUZBAQZPX-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 136.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.85
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate (CID 139433369) is tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is CTIJCMUZBAQZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O9/c1-38(2,3)51-35(44)13-19-47-21-23-49-24-22-48-20-18-40-14-16-41(17-15-40)25-28-7-9-29(10-8-28)27-50-33-6-4-5-30-31(33)26-42(37(30)46)32-11-12-34(43)39-36(32)45/h4-10,32H,11-27H2,1-3H3,(H,39,43,45).

What are the key properties of tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 708.85 g/mol, XLogP of 2.93, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 139433369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).