3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C28H30BN3O6 — CID 171809403

About 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171809403) has the molecular formula C28H30BN3O6 and a molecular weight of 515.38 g/mol. Its IUPAC name is 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171809403
• Molecular Formula: C28H30BN3O6
• Molecular Weight: 515.38 g/mol
• Exact Mass: 515.22
• IUPAC Name: 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)OB(c2ccc(OCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc2)OC1(C)C
• InChI: InChI=1S/C28H30BN3O6/c1-27(2)28(3,4)38-29(37-27)19-11-14-24(30-16-19)36-15-6-5-8-18-9-7-10-20-21(18)17-32(26(20)35)22-12-13-23(33)31-25(22)34/h7,9-11,14,16,22H,6,12-13,15,17H2,1-4H3,(H,31,33,34)
• InChIKey: UEIAWZHQKCBZCY-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.38
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171809403) is 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)OB(c2ccc(OCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc2)OC1(C)C.

What is the InChIKey of 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UEIAWZHQKCBZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BN3O6/c1-27(2)28(3,4)38-29(37-27)19-11-14-24(30-16-19)36-15-6-5-8-18-9-7-10-20-21(18)17-32(26(20)35)22-12-13-23(33)31-25(22)34/h7,9-11,14,16,22H,6,12-13,15,17H2,1-4H3,(H,31,33,34).

What are the key properties of 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 515.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]but-1-ynyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171809403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).