2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

C24H34BN3O5Si — CID 165406379

IUPAC2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESCC1(C)OB(c2ccc3c(c2)CN(c2ccc(=O)n(COCC[Si](C)(C)C)n2)C3=O)OC1(C)C
InChIInChI=1S/C24H34BN3O5Si/c1-23(2)24(3,4)33-25(32-23)18-8-9-19-17(14-18)15-27(22(19)30)20-10-11-21(29)28(26-20)16-31-12-13-34(5,6)7/h8-11,14H,12-13,15-16H2,1-7H3
InChIKeyBCBPJDHRNGZGGO-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.02
Rot. Bonds7

About 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (PubChem CID 165406379) has the molecular formula C24H34BN3O5Si and a molecular weight of 483.45 g/mol. Its IUPAC name is 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
PubChem CID165406379
Molecular FormulaC24H34BN3O5Si
Molecular Weight483.45 g/mol
Exact Mass483.24
IUPAC Name2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESCC1(C)OB(c2ccc3c(c2)CN(c2ccc(=O)n(COCC[Si](C)(C)C)n2)C3=O)OC1(C)C
InChIInChI=1S/C24H34BN3O5Si/c1-23(2)24(3,4)33-25(32-23)18-8-9-19-17(14-18)15-27(22(19)30)20-10-11-21(29)28(26-20)16-31-12-13-34(5,6)7/h8-11,14H,12-13,15-16H2,1-7H3
InChIKeyBCBPJDHRNGZGGO-UHFFFAOYSA-N
XLogP3.02
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

5-hydroxy-2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-3H-isoindol-1-one
CID 165406423
dipotassium;5-[(5-methoxy-2-pyridinyl)methoxy]-2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-3H-isoindol-1-one;carbonate
CID 174189987
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one
CID 169114168
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 170994474
5-bromo-2-[6-(2-trimethylsilylethoxymethoxy)pyridazin-3-yl]-3H-isoindol-1-one
CID 165406438
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one
CID 131734179
1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone
CID 160812488
trimethyl-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137222
2-[[2-(ethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl-trimethylsilane
CID 56850686
2-[[5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 90419544
2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
CID 176912771
trimethyl-[2-[[5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 147395675

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (CID 165406379) is 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is CC1(C)OB(c2ccc3c(c2)CN(c2ccc(=O)n(COCC[Si](C)(C)C)n2)C3=O)OC1(C)C.
What is the InChIKey of 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The InChIKey is BCBPJDHRNGZGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BN3O5Si/c1-23(2)24(3,4)33-25(32-23)18-8-9-19-17(14-18)15-27(22(19)30)20-10-11-21(29)28(26-20)16-31-12-13-34(5,6)7/h8-11,14H,12-13,15-16H2,1-7H3.
What are the key properties of 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one has a molecular weight of 483.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 165406379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).