tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate

C28H38N4O6 — CID 146598752

About tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 146598752) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 146598752
• Molecular Formula: C28H38N4O6
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.28
• IUPAC Name: tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCOC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c21
• InChI: InChI=1S/C28H38N4O6/c1-27(2,3)38-26(36)31-13-11-28(12-14-31)16-19(17-28)37-15-10-18-6-5-7-20-23(18)30(4)25(35)32(20)21-8-9-22(33)29-24(21)34/h5-7,19,21H,8-17H2,1-4H3,(H,29,33,34)
• InChIKey: UNXIBWNUMQMESH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate (CID 146598752) is tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate.

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

The canonical SMILES for tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCOC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c21.

What is the InChIKey of tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is UNXIBWNUMQMESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-27(2,3)38-26(36)31-13-11-28(12-14-31)16-19(17-28)37-15-10-18-6-5-7-20-23(18)30(4)25(35)32(20)21-8-9-22(33)29-24(21)34/h5-7,19,21H,8-17H2,1-4H3,(H,29,33,34).

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

tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 146598752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).