1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide

C22H20N4O6 — CID 41247883

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C22H20N4O6/c1-30-16-5-2-14(3-6-16)24-22(29)17-7-9-21(28)26(25-17)13-20(27)23-15-4-8-18-19(12-15)32-11-10-31-18/h2-9,12H,10-11,13H2,1H3,(H,23,27)(H,24,29)
InChIKeyJPHCFTRINMFRCV-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.91
Rot. Bonds6

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 41247883) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID41247883
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C22H20N4O6/c1-30-16-5-2-14(3-6-16)24-22(29)17-7-9-21(28)26(25-17)13-20(27)23-15-4-8-18-19(12-15)32-11-10-31-18/h2-9,12H,10-11,13H2,1H3,(H,23,27)(H,24,29)
InChIKeyJPHCFTRINMFRCV-UHFFFAOYSA-N
XLogP1.91
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(3-fluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 27443516
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 41247653
N-(3,4-dimethylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248044
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 109199892
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methyl-2,3-dihydroindole-1-carbonyl)-6-oxopyridazin-1-yl]acetamide
CID 53121719
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-6-oxopyridazin-1-yl]acetamide
CID 95089874
1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248050
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 122278381
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
1-[2-(diethylamino)ethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 41247965
1-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 41247979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide (CID 41247883) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide is COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is JPHCFTRINMFRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-30-16-5-2-14(3-6-16)24-22(29)17-7-9-21(28)26(25-17)13-20(27)23-15-4-8-18-19(12-15)32-11-10-31-18/h2-9,12H,10-11,13H2,1H3,(H,23,27)(H,24,29).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 41247883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).