tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C28H38N6O5 — CID 170091664

About tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 170091664) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
• PubChem CID: 170091664
• Molecular Formula: C28H38N6O5
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.29
• IUPAC Name: tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN([C@]45CCN(C(=O)OC(C)(C)C)C[C@@H]4C5)CC3)c21
• InChI: InChI=1S/C28H38N6O5/c1-27(2,3)39-26(38)32-11-10-28(16-18(28)17-32)33-14-12-31(13-15-33)19-6-5-7-20-23(19)30(4)25(37)34(20)21-8-9-22(35)29-24(21)36/h5-7,18,21H,8-17H2,1-4H3,(H,29,35,36)/t18-,21?,28-/m0/s1
• InChIKey: LDJPXVLMIUYFNW-IWJRZXNZSA-N
• XLogP: 1.84
• TPSA: 109.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	1.84
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 (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?

The IUPAC name of tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 170091664) is tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

What is the SMILES notation for tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?

The canonical SMILES for tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN([C@]45CCN(C(=O)OC(C)(C)C)C[C@@H]4C5)CC3)c21.

What is the InChIKey of tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?

The InChIKey is LDJPXVLMIUYFNW-IWJRZXNZSA-N. The full InChI is InChI=1S/C28H38N6O5/c1-27(2,3)39-26(38)32-11-10-28(16-18(28)17-32)33-14-12-31(13-15-33)19-6-5-7-20-23(19)30(4)25(37)34(20)21-8-9-22(35)29-24(21)36/h5-7,18,21H,8-17H2,1-4H3,(H,29,35,36)/t18-,21?,28-/m0/s1.

What are the key properties of tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?

tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 170091664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).