[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

C23H23N3O6 — CID 4828949

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)CCC2=O)c1
InChIInChI=1S/C23H23N3O6/c1-14-3-4-15(2)18(9-14)26-22(28)8-6-17(25-26)23(29)30-12-21(27)24-11-16-5-7-19-20(10-16)32-13-31-19/h3-5,7,9-10H,6,8,11-13H2,1-2H3,(H,24,27)
InChIKeySBZQCPGPPOIZTE-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.37
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 4828949) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID4828949
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)CCC2=O)c1
InChIInChI=1S/C23H23N3O6/c1-14-3-4-15(2)18(9-14)26-22(28)8-6-17(25-26)23(29)30-12-21(27)24-11-16-5-7-19-20(10-16)32-13-31-19/h3-5,7,9-10H,6,8,11-13H2,1-2H3,(H,24,27)
InChIKeySBZQCPGPPOIZTE-UHFFFAOYSA-N
XLogP2.37
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 5021434
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30194075
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727955
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775958
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061630
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954905
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 30715668

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 4828949) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)CCC2=O)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is SBZQCPGPPOIZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-14-3-4-15(2)18(9-14)26-22(28)8-6-17(25-26)23(29)30-12-21(27)24-11-16-5-7-19-20(10-16)32-13-31-19/h3-5,7,9-10H,6,8,11-13H2,1-2H3,(H,24,27).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 4828949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).