[2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate

C21H22N4O5 — CID 7851158

IUPAC[2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)c1cc(C)n(NC(=O)c2nn(C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C21H22N4O5/c1-5-18(27)30-11-17(26)16-10-12(2)25(13(16)3)23-20(28)19-14-8-6-7-9-15(14)21(29)24(4)22-19/h6-10H,5,11H2,1-4H3,(H,23,28)
InChIKeyNPEFQOUMKHFYGR-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.87
Rot. Bonds6

About [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate

[2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate (PubChem CID 7851158) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate
PubChem CID7851158
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name[2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)c1cc(C)n(NC(=O)c2nn(C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C21H22N4O5/c1-5-18(27)30-11-17(26)16-10-12(2)25(13(16)3)23-20(28)19-14-8-6-7-9-15(14)21(29)24(4)22-19/h6-10H,5,11H2,1-4H3,(H,23,28)
InChIKeyNPEFQOUMKHFYGR-UHFFFAOYSA-N
XLogP1.87
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675068
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509809
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3616050
N-[2,5-dimethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 55630072
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368436
N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 60528721
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3906073
N-(3,5-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2710143
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 46794771
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405500
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502473
methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate
CID 9277699

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate (CID 7851158) is [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)c1cc(C)n(NC(=O)c2nn(C)c(=O)c3ccccc23)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate?
The InChIKey is NPEFQOUMKHFYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-5-18(27)30-11-17(26)16-10-12(2)25(13(16)3)23-20(28)19-14-8-6-7-9-15(14)21(29)24(4)22-19/h6-10H,5,11H2,1-4H3,(H,23,28).
What are the key properties of [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate?
[2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate has a molecular weight of 410.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 7851158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).