methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate

C23H19N5O7 — CID 53367233

IUPACmethyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1
InChIInChI=1S/C23H19N5O7/c1-32-23(31)13-2-5-15(6-3-13)24-19(29)11-28-20(30)9-7-16(26-28)22-25-21(27-35-22)14-4-8-17-18(10-14)34-12-33-17/h2-6,8,10H,7,9,11-12H2,1H3,(H,24,29)
InChIKeyUJMLMIKNZIFQQA-UHFFFAOYSA-N
MW477.43 g/mol
LogP2.22
Rot. Bonds6

About methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate (PubChem CID 53367233) has the molecular formula C23H19N5O7 and a molecular weight of 477.43 g/mol. Its IUPAC name is methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate
PubChem CID53367233
Molecular FormulaC23H19N5O7
Molecular Weight477.43 g/mol
Exact Mass477.13
IUPAC Namemethyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1
InChIInChI=1S/C23H19N5O7/c1-32-23(31)13-2-5-15(6-3-13)24-19(29)11-28-20(30)9-7-16(26-28)22-25-21(27-35-22)14-4-8-17-18(10-14)34-12-33-17/h2-6,8,10H,7,9,11-12H2,1H3,(H,24,29)
InChIKeyUJMLMIKNZIFQQA-UHFFFAOYSA-N
XLogP2.22
TPSA145.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-methylphenyl)acetamide
CID 53367193
butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate
CID 53367235
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 53367215
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 53367212
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 53367267
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 53367261
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 53367203
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53367259
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-methyl-N-propylacetamide
CID 71823845
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-methyl-N-phenylacetamide
CID 71823910
N-(3,4-dimethoxyphenyl)-2-[6-oxo-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,5-dihydropyridazin-1-yl]acetamide
CID 53367143
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-butyl-N-ethylacetamide
CID 71823901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate (CID 53367233) is methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1.
What is the InChIKey of methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate?
The InChIKey is UJMLMIKNZIFQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O7/c1-32-23(31)13-2-5-15(6-3-13)24-19(29)11-28-20(30)9-7-16(26-28)22-25-21(27-35-22)14-4-8-17-18(10-14)34-12-33-17/h2-6,8,10H,7,9,11-12H2,1H3,(H,24,29).
What are the key properties of methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate has a molecular weight of 477.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53367233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).