tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate

C29H33N3O6 — CID 155677762

About tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate

tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate (PubChem CID 155677762) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate
• PubChem CID: 155677762
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCC2(CC1)CC(C#Cc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
• InChI: InChI=1S/C29H33N3O6/c1-28(2,3)38-24(34)17-31-12-10-29(11-13-31)15-19(16-29)5-4-18-6-7-20-21(14-18)27(37)32(26(20)36)22-8-9-23(33)30-25(22)35/h6-7,14,19,22H,8-13,15-17H2,1-3H3,(H,30,33,35)
• InChIKey: LRRUYQDNPCJETI-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate (CID 155677762) is tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate is CC(C)(C)OC(=O)CN1CCC2(CC1)CC(C#Cc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.

What is the InChIKey of tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate?

The InChIKey is LRRUYQDNPCJETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-28(2,3)38-24(34)17-31-12-10-29(11-13-31)15-19(16-29)5-4-18-6-7-20-21(14-18)27(37)32(26(20)36)22-8-9-23(33)30-25(22)35/h6-7,14,19,22H,8-13,15-17H2,1-3H3,(H,30,33,35).

What are the key properties of tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate?

tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate has a molecular weight of 519.60 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate is sourced from PubChem (CID 155677762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).