tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate

C29H42N6O5 — CID 164567028

About tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 164567028) has the molecular formula C29H42N6O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate
• PubChem CID: 164567028
• Molecular Formula: C29H42N6O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.32
• IUPAC Name: tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN(CC4CCC(NC(=O)OC(C)(C)C)CC4)CC3)c21
• InChI: InChI=1S/C29H42N6O5/c1-29(2,3)40-27(38)30-20-10-8-19(9-11-20)18-33-14-16-34(17-15-33)21-6-5-7-22-25(21)32(4)28(39)35(22)23-12-13-24(36)31-26(23)37/h5-7,19-20,23H,8-18H2,1-4H3,(H,30,38)(H,31,36,37)
• InChIKey: PWOZMJTVFRJKFZ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 117.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate (CID 164567028) is tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN(CC4CCC(NC(=O)OC(C)(C)C)CC4)CC3)c21.

What is the InChIKey of tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate?

The InChIKey is PWOZMJTVFRJKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O5/c1-29(2,3)40-27(38)30-20-10-8-19(9-11-20)18-33-14-16-34(17-15-33)21-6-5-7-22-25(21)32(4)28(39)35(22)23-12-13-24(36)31-26(23)37/h5-7,19-20,23H,8-18H2,1-4H3,(H,30,38)(H,31,36,37).

What are the key properties of tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate?

tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 164567028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).