3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

C30H36N6O5 — CID 170160361

About 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 170160361) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
• PubChem CID: 170160361
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(N4CCC5(CC4)CN(C(=O)O)C5C(C)(C)C)nc3)cc21
• InChI: InChI=1S/C30H36N6O5/c1-29(2,3)26-30(17-35(26)28(40)41)11-13-34(14-12-30)23-9-6-19(16-31-23)18-5-7-20-22(15-18)33(4)27(39)36(20)21-8-10-24(37)32-25(21)38/h5-7,9,15-16,21,26H,8,10-14,17H2,1-4H3,(H,40,41)(H,32,37,38)
• InChIKey: ONRAEDWSBXRMBD-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 129.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
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 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The IUPAC name of 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (CID 170160361) is 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The canonical SMILES for 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(N4CCC5(CC4)CN(C(=O)O)C5C(C)(C)C)nc3)cc21.

What is the InChIKey of 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The InChIKey is ONRAEDWSBXRMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-29(2,3)26-30(17-35(26)28(40)41)11-13-34(14-12-30)23-9-6-19(16-31-23)18-5-7-20-22(15-18)33(4)27(39)36(20)21-8-10-24(37)32-25(21)38/h5-7,9,15-16,21,26H,8,10-14,17H2,1-4H3,(H,40,41)(H,32,37,38).

What are the key properties of 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 560.66 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-7-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 170160361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).