4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide

C27H19BClN3O7 — CID 170652399

About 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide

4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide (PubChem CID 170652399) has the molecular formula C27H19BClN3O7 and a molecular weight of 543.73 g/mol. Its IUPAC name is 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide
• PubChem CID: 170652399
• Molecular Formula: C27H19BClN3O7
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.10
• IUPAC Name: 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(Cl)c5c4OB(c4ccccc4)O5)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H19BClN3O7/c29-18-10-9-17(22-23(18)39-28(38-22)15-6-2-1-3-7-15)24(34)30-13-14-5-4-8-16-21(14)27(37)32(26(16)36)19-11-12-20(33)31-25(19)35/h1-10,19H,11-13H2,(H,30,34)(H,31,33,35)
• InChIKey: XZZVNKXAUPRPML-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	1.84
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 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide?

The IUPAC name of 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide (CID 170652399) is 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide.

What is the SMILES notation for 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide?

The canonical SMILES for 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide is O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(Cl)c5c4OB(c4ccccc4)O5)c3C2=O)C(=O)N1.

What is the InChIKey of 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide?

The InChIKey is XZZVNKXAUPRPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BClN3O7/c29-18-10-9-17(22-23(18)39-28(38-22)15-6-2-1-3-7-15)24(34)30-13-14-5-4-8-16-21(14)27(37)32(26(16)36)19-11-12-20(33)31-25(19)35/h1-10,19H,11-13H2,(H,30,34)(H,31,33,35).

What are the key properties of 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide?

4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide has a molecular weight of 543.73 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-phenyl-1,3,2-benzodioxaborole-7-carboxamide is sourced from PubChem (CID 170652399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).