tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate

C28H35N3O7 — CID 170979859

About tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate

tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate (PubChem CID 170979859) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate
• PubChem CID: 170979859
• Molecular Formula: C28H35N3O7
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.25
• IUPAC Name: tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate
• SMILES: CN(CCCCC#CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H35N3O7/c1-28(2,3)38-27(36)30(4)17-10-8-6-5-7-9-11-18-37-21-14-12-13-19-23(21)26(35)31(25(19)34)20-15-16-22(32)29-24(20)33/h12-14,20H,6,8-11,15-18H2,1-4H3,(H,29,32,33)
• InChIKey: LGPUBBHCLVJTJV-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate (CID 170979859) is tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate is CN(CCCCC#CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate?

The InChIKey is LGPUBBHCLVJTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-28(2,3)38-27(36)30(4)17-10-8-6-5-7-9-11-18-37-21-14-12-13-19-23(21)26(35)31(25(19)34)20-15-16-22(32)29-24(20)33/h12-14,20H,6,8-11,15-18H2,1-4H3,(H,29,32,33).

What are the key properties of tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate?

tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate has a molecular weight of 525.60 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate is sourced from PubChem (CID 170979859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).