tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate

C31H43N5O5 — CID 171657380

About tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 171657380) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 171657380
• Molecular Formula: C31H43N5O5
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.33
• IUPAC Name: tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CC(C)(N1CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)C2
• InChI: InChI=1S/C31H43N5O5/c1-29(2,3)41-28(40)34-11-9-31(10-12-34)19-30(4,20-31)35-15-13-33(14-16-35)22-5-6-23-21(17-22)18-36(27(23)39)24-7-8-25(37)32-26(24)38/h5-6,17,24H,7-16,18-20H2,1-4H3,(H,32,37,38)
• InChIKey: IJTOQKSGTNIXKE-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	3.14
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 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate (CID 171657380) is tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(C)(N1CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)C2.

What is the InChIKey of tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is IJTOQKSGTNIXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O5/c1-29(2,3)41-28(40)34-11-9-31(10-12-34)19-30(4,20-31)35-15-13-33(14-16-35)22-5-6-23-21(17-22)18-36(27(23)39)24-7-8-25(37)32-26(24)38/h5-6,17,24H,7-16,18-20H2,1-4H3,(H,32,37,38).

What are the key properties of tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 565.72 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 171657380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).