2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide

C22H24N5O6P — CID 171350952

IUPAC2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide
SMILESCCOP(=O)(CC(=O)NCn1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1)OCC
InChIInChI=1S/C22H24N5O6P/c1-3-32-34(31,33-4-2)13-19(28)23-14-26-11-16(24-25-26)12-27-21(29)17-9-5-7-15-8-6-10-18(20(15)17)22(27)30/h5-11H,3-4,12-14H2,1-2H3,(H,23,28)
InChIKeyNBTRGVTZLUWMIB-UHFFFAOYSA-N
MW485.44 g/mol
LogP2.57
Rot. Bonds10

About 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide

2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide (PubChem CID 171350952) has the molecular formula C22H24N5O6P and a molecular weight of 485.44 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide
PubChem CID171350952
Molecular FormulaC22H24N5O6P
Molecular Weight485.44 g/mol
Exact Mass485.15
IUPAC Name2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide
SMILESCCOP(=O)(CC(=O)NCn1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1)OCC
InChIInChI=1S/C22H24N5O6P/c1-3-32-34(31,33-4-2)13-19(28)23-14-26-11-16(24-25-26)12-27-21(29)17-9-5-7-15-8-6-10-18(20(15)17)22(27)30/h5-11H,3-4,12-14H2,1-2H3,(H,23,28)
InChIKeyNBTRGVTZLUWMIB-UHFFFAOYSA-N
XLogP2.57
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate
CID 102296107
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 54578791
N-(2-ethoxyphenyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 893347
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 113202428
2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione
CID 2884993
ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
CID 1083001
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate
CID 14966800
N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
CID 162478351
2-(2-oxobenzo[cd]indol-1-yl)-N-pentan-3-ylacetamide
CID 7894073

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide?
The IUPAC name of 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide (CID 171350952) is 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide.
What is the SMILES notation for 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide?
The canonical SMILES for 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide is CCOP(=O)(CC(=O)NCn1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide?
The InChIKey is NBTRGVTZLUWMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N5O6P/c1-3-32-34(31,33-4-2)13-19(28)23-14-26-11-16(24-25-26)12-27-21(29)17-9-5-7-15-8-6-10-18(20(15)17)22(27)30/h5-11H,3-4,12-14H2,1-2H3,(H,23,28).
What are the key properties of 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide?
2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide has a molecular weight of 485.44 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide is sourced from PubChem (CID 171350952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).