6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C24H31N5O5Si — CID 54578791

IUPAC6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCCO[Si](CCCn1cc(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)nn1)(OCC)OCC
InChIInChI=1S/C24H31N5O5Si/c1-4-32-35(33-5-2,34-6-3)14-8-13-28-15-17(26-27-28)16-29-23(30)19-10-7-9-18-21(25)12-11-20(22(18)19)24(29)31/h7,9-12,15H,4-6,8,13-14,16,25H2,1-3H3
InChIKeyHOWUECPMGVZEHD-UHFFFAOYSA-N
MW497.63 g/mol
LogP3.25
Rot. Bonds12

About 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 54578791) has the molecular formula C24H31N5O5Si and a molecular weight of 497.63 g/mol. Its IUPAC name is 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID54578791
Molecular FormulaC24H31N5O5Si
Molecular Weight497.63 g/mol
Exact Mass497.21
IUPAC Name6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCCO[Si](CCCn1cc(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)nn1)(OCC)OCC
InChIInChI=1S/C24H31N5O5Si/c1-4-32-35(33-5-2,34-6-3)14-8-13-28-15-17(26-27-28)16-29-23(30)19-10-7-9-18-21(25)12-11-20(22(18)19)24(29)31/h7,9-12,15H,4-6,8,13-14,16,25H2,1-3H3
InChIKeyHOWUECPMGVZEHD-UHFFFAOYSA-N
XLogP3.25
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 102165860
1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]methanamine
CID 177493047
2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide
CID 171350952
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
2-(2-triethoxysilylethyl)isoindole-1,3-dione
CID 19362095
trimethyl-[2-[[3-[4-[(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl]azanium
CID 102341217
triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane
CID 54578563
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide
CID 58690478
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
CID 14281449

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 54578791) is 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is CCO[Si](CCCn1cc(CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)nn1)(OCC)OCC.
What is the InChIKey of 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is HOWUECPMGVZEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5Si/c1-4-32-35(33-5-2,34-6-3)14-8-13-28-15-17(26-27-28)16-29-23(30)19-10-7-9-18-21(25)12-11-20(22(18)19)24(29)31/h7,9-12,15H,4-6,8,13-14,16,25H2,1-3H3.
What are the key properties of 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 497.63 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 54578791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).