N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide

C27H20BN3O7 — CID 170652362

About N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide (PubChem CID 170652362) has the molecular formula C27H20BN3O7 and a molecular weight of 509.28 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide
• PubChem CID: 170652362
• Molecular Formula: C27H20BN3O7
• Molecular Weight: 509.28 g/mol
• Exact Mass: 509.14
• IUPAC Name: N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc5c(c4)OB(c4ccccc4)O5)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H20BN3O7/c32-22-12-10-19(25(34)30-22)31-26(35)18-8-4-5-16(23(18)27(31)36)14-29-24(33)15-9-11-20-21(13-15)38-28(37-20)17-6-2-1-3-7-17/h1-9,11,13,19H,10,12,14H2,(H,29,33)(H,30,32,34)
• InChIKey: PLBDFTKMDSSXPT-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.28
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide?

The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide (CID 170652362) is N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide.

What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide?

The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide is O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc5c(c4)OB(c4ccccc4)O5)c3C2=O)C(=O)N1.

What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide?

The InChIKey is PLBDFTKMDSSXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BN3O7/c32-22-12-10-19(25(34)30-22)31-26(35)18-8-4-5-16(23(18)27(31)36)14-29-24(33)15-9-11-20-21(13-15)38-28(37-20)17-6-2-1-3-7-17/h1-9,11,13,19H,10,12,14H2,(H,29,33)(H,30,32,34).

What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide?

N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide has a molecular weight of 509.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-5-carboxamide is sourced from PubChem (CID 170652362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).