3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid

C27H33N5O6 — CID 170159406

About 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid

3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid (PubChem CID 170159406) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid
• PubChem CID: 170159406
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CC4(CN(C(=O)O)CCO4)C3C(C)(C)C)cc21
• InChI: InChI=1S/C27H33N5O6/c1-26(2,3)23-27(16-31(25(36)37)12-13-38-27)15-30(23)11-5-6-17-7-8-18-20(14-17)29(4)24(35)32(18)19-9-10-21(33)28-22(19)34/h7-8,14,19,23H,9-13,15-16H2,1-4H3,(H,36,37)(H,28,33,34)
• InChIKey: UPWYSGQHVJWRMH-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 126.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid?

The IUPAC name of 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid (CID 170159406) is 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid?

The canonical SMILES for 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CC4(CN(C(=O)O)CCO4)C3C(C)(C)C)cc21.

What is the InChIKey of 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid?

The InChIKey is UPWYSGQHVJWRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-26(2,3)23-27(16-31(25(36)37)12-13-38-27)15-30(23)11-5-6-17-7-8-18-20(14-17)29(4)24(35)32(18)19-9-10-21(33)28-22(19)34/h7-8,14,19,23H,9-13,15-16H2,1-4H3,(H,36,37)(H,28,33,34).

What are the key properties of 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid?

3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid has a molecular weight of 523.59 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid is sourced from PubChem (CID 170159406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).