tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C28H39N5O5 — CID 146598399

About tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 146598399) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 146598399
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC4(CC3)CCN(C(=O)OC(C)(C)C)CC4)c21
• InChI: InChI=1S/C28H39N5O5/c1-27(2,3)38-26(37)32-16-12-28(13-17-32)10-14-31(15-11-28)18-19-6-5-7-20-23(19)30(4)25(36)33(20)21-8-9-22(34)29-24(21)35/h5-7,21H,8-18H2,1-4H3,(H,29,34,35)
• InChIKey: MUBRCPZFHWLLFE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	2.93
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 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 146598399) is tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC4(CC3)CCN(C(=O)OC(C)(C)C)CC4)c21.

What is the InChIKey of tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is MUBRCPZFHWLLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-27(2,3)38-26(37)32-16-12-28(13-17-32)10-14-31(15-11-28)18-19-6-5-7-20-23(19)30(4)25(36)33(20)21-8-9-22(34)29-24(21)35/h5-7,21H,8-18H2,1-4H3,(H,29,34,35).

What are the key properties of tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 146598399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).