tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C24H31N5O5 — CID 164567394

About tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 164567394) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 164567394
• Molecular Formula: C24H31N5O5
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.23
• IUPAC Name: tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c21
• InChI: InChI=1S/C24H31N5O5/c1-24(2,3)34-23(33)27-12-14-8-9-15(13-27)28(14)16-6-5-7-17-20(16)26(4)22(32)29(17)18-10-11-19(30)25-21(18)31/h5-7,14-15,18H,8-13H2,1-4H3,(H,25,30,31)
• InChIKey: VWNCNQWMPWISPS-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	1.91
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 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 164567394) is tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c21.

What is the InChIKey of tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is VWNCNQWMPWISPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-24(2,3)34-23(33)27-12-14-8-9-15(13-27)28(14)16-6-5-7-17-20(16)26(4)22(32)29(17)18-10-11-19(30)25-21(18)31/h5-7,14-15,18H,8-13H2,1-4H3,(H,25,30,31).

What are the key properties of tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 164567394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).