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

C30H44N6O5 — CID 166118551

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

tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 166118551) has the molecular formula C30H44N6O5 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 166118551
• Molecular Formula: C30H44N6O5
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.34
• IUPAC Name: tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate
• SMILES: CN(CC1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1)c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
• InChI: InChI=1S/C30H44N6O5/c1-30(2,3)41-29(40)35-17-13-21(14-18-35)34-15-11-20(12-16-34)19-32(4)22-7-6-8-23-26(22)33(5)28(39)36(23)24-9-10-25(37)31-27(24)38/h6-8,20-21,24H,9-19H2,1-5H3,(H,31,37,38)
• InChIKey: HQLPWRVPXIWEIL-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 109.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
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 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate (CID 166118551) is tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate is CN(CC1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1)c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O.

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

The InChIKey is HQLPWRVPXIWEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O5/c1-30(2,3)41-29(40)35-17-13-21(14-18-35)34-15-11-20(12-16-34)19-32(4)22-7-6-8-23-26(22)33(5)28(39)36(23)24-9-10-25(37)31-27(24)38/h6-8,20-21,24H,9-19H2,1-5H3,(H,31,37,38).

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

tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166118551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).