[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H18N4O5 — CID 45351272

IUPAC[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C21H18N4O5/c1-12(19(27)25-11-17(26)22-15-9-5-6-10-16(15)25)30-21(29)18-13-7-3-4-8-14(13)20(28)24(2)23-18/h3-10,12H,11H2,1-2H3,(H,22,26)
InChIKeyIIPZHMZQXVNOTJ-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.46
Rot. Bonds3

About [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 45351272) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID45351272
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C21H18N4O5/c1-12(19(27)25-11-17(26)22-15-9-5-6-10-16(15)25)30-21(29)18-13-7-3-4-8-14(13)20(28)24(2)23-18/h3-10,12H,11H2,1-2H3,(H,22,26)
InChIKeyIIPZHMZQXVNOTJ-UHFFFAOYSA-N
XLogP1.46
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1H-indole-3-carboxylate
CID 9382321
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 9383608
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881667
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881672
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958658
4-[2-(4-chlorophenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 43818910
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387141
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959416
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] quinoline-8-carboxylate
CID 9061813
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577054
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 4-propoxybenzoate
CID 8736332
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-amino-4-fluorobenzoate
CID 27998213

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 45351272) is [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is IIPZHMZQXVNOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-12(19(27)25-11-17(26)22-15-9-5-6-10-16(15)25)30-21(29)18-13-7-3-4-8-14(13)20(28)24(2)23-18/h3-10,12H,11H2,1-2H3,(H,22,26).
What are the key properties of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 45351272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).