[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C20H19N3O5 — CID 2704449

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C20H19N3O5/c1-10-16(12(3)24)11(2)21-17(10)15(25)9-28-20(27)18-13-7-5-6-8-14(13)19(26)23(4)22-18/h5-8,21H,9H2,1-4H3
InChIKeyTUJJEAIUINWGPZ-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.12
Rot. Bonds5

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2704449) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2704449
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C20H19N3O5/c1-10-16(12(3)24)11(2)21-17(10)15(25)9-28-20(27)18-13-7-5-6-8-14(13)19(26)23(4)22-18/h5-8,21H,9H2,1-4H3
InChIKeyTUJJEAIUINWGPZ-UHFFFAOYSA-N
XLogP2.12
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734560
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009299
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8945152
pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18100471
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46610736
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926860
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675068
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8986834
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3284351
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4008225

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2704449) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is TUJJEAIUINWGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-10-16(12(3)24)11(2)21-17(10)15(25)9-28-20(27)18-13-7-5-6-8-14(13)19(26)23(4)22-18/h5-8,21H,9H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2704449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).