tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C30H43N5O5 — CID 138695350

About tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 138695350) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 138695350
• Molecular Formula: C30H43N5O5
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.33
• IUPAC Name: tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c21
• InChI: InChI=1S/C30H43N5O5/c1-30(2,3)40-29(39)34-16-12-21(13-17-34)18-20-10-14-33(15-11-20)19-22-6-5-7-23-26(22)32(4)28(38)35(23)24-8-9-25(36)31-27(24)37/h5-7,20-21,24H,8-19H2,1-4H3,(H,31,36,37)
• InChIKey: HMHMKSYDINSQAV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	3.57
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 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 138695350) is tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c21.

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

The InChIKey is HMHMKSYDINSQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-30(2,3)40-29(39)34-16-12-21(13-17-34)18-20-10-14-33(15-11-20)19-22-6-5-7-23-26(22)32(4)28(38)35(23)24-8-9-25(36)31-27(24)37/h5-7,20-21,24H,8-19H2,1-4H3,(H,31,36,37).

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

tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 138695350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).