tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C29H39N5O5 — CID 176911941

About tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 176911941) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 176911941
• Molecular Formula: C29H39N5O5
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.30
• IUPAC Name: tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)CC3)cc21
• InChI: InChI=1S/C29H39N5O5/c1-28(2,3)39-27(38)33-16-29(17-33)14-20(15-29)32-11-9-18(10-12-32)19-5-6-21-23(13-19)31(4)26(37)34(21)22-7-8-24(35)30-25(22)36/h5-6,13,18,20,22H,7-12,14-17H2,1-4H3,(H,30,35,36)
• InChIKey: QCXDYQIIWHBTAM-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	2.90
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 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 176911941) is tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)CC3)cc21.

What is the InChIKey of tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is QCXDYQIIWHBTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-28(2,3)39-27(38)33-16-29(17-33)14-20(15-29)32-11-9-18(10-12-32)19-5-6-21-23(13-19)31(4)26(37)34(21)22-7-8-24(35)30-25(22)36/h5-6,13,18,20,22H,7-12,14-17H2,1-4H3,(H,30,35,36).

What are the key properties of tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 176911941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).