2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C24H24N4O4 — CID 45355191

IUPAC2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)c2cc(C)n(CC3COc4ccccc4O3)c2C)c(=O)c(C#N)c1C
InChIInChI=1S/C24H24N4O4/c1-14-9-19(21(29)12-28-24(30)20(10-25)15(2)16(3)26-28)17(4)27(14)11-18-13-31-22-7-5-6-8-23(22)32-18/h5-9,18H,11-13H2,1-4H3
InChIKeyUZPUUKPDTCBQAO-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 45355191) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID45355191
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)c2cc(C)n(CC3COc4ccccc4O3)c2C)c(=O)c(C#N)c1C
InChIInChI=1S/C24H24N4O4/c1-14-9-19(21(29)12-28-24(30)20(10-25)15(2)16(3)26-28)17(4)27(14)11-18-13-31-22-7-5-6-8-23(22)32-18/h5-9,18H,11-13H2,1-4H3
InChIKeyUZPUUKPDTCBQAO-UHFFFAOYSA-N
XLogP2.87
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile with MolForge

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Related Compounds

2-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 47046542
4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503363
7-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827896
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 17392621
4-amino-3-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 2115588
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
CID 9249482
4-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-2-one
CID 8547582
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 25391824
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2097401
3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2100546
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone
CID 78820478
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 55557870

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 45355191) is 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(CC(=O)c2cc(C)n(CC3COc4ccccc4O3)c2C)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is UZPUUKPDTCBQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-14-9-19(21(29)12-28-24(30)20(10-25)15(2)16(3)26-28)17(4)27(14)11-18-13-31-22-7-5-6-8-23(22)32-18/h5-9,18H,11-13H2,1-4H3.
What are the key properties of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 432.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 45355191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).