dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

C19H18N4O6 — CID 8537509

IUPACdimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1
InChIInChI=1S/C19H18N4O6/c1-10-11(2)22-23(17(25)14(10)8-20)9-16(24)21-15-7-12(18(26)28-3)5-6-13(15)19(27)29-4/h5-7H,9H2,1-4H3,(H,21,24)
InChIKeyWPJIFOYFGLPVGM-UHFFFAOYSA-N
MW398.38 g/mol
LogP0.94
Rot. Bonds5

About dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 8537509) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID8537509
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Namedimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1
InChIInChI=1S/C19H18N4O6/c1-10-11(2)22-23(17(25)14(10)8-20)9-16(24)21-15-7-12(18(26)28-3)5-6-13(15)19(27)29-4/h5-7H,9H2,1-4H3,(H,21,24)
InChIKeyWPJIFOYFGLPVGM-UHFFFAOYSA-N
XLogP0.94
TPSA140.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate 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

dimethyl 2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 9419629
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 18272367
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9380332
2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]-N-cyclopentylbenzamide
CID 24585036
dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 7819714
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 38979073
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetamide
CID 8894663
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2-phenylpropyl)acetamide
CID 18202883
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 24630123
dimethyl 2-[[2-(2,4-dimethyl-1,3-oxazol-5-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110680206

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (CID 8537509) is dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1.
What is the InChIKey of dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is WPJIFOYFGLPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-10-11(2)22-23(17(25)14(10)8-20)9-16(24)21-15-7-12(18(26)28-3)5-6-13(15)19(27)29-4/h5-7H,9H2,1-4H3,(H,21,24).
What are the key properties of dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 398.38 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 8537509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).