[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C22H23N3O5 — CID 8945152

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)Cc2nn(C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C22H23N3O5/c1-11-19(13(3)26)12(2)23-20(11)21(28)14(4)30-18(27)10-17-15-8-6-7-9-16(15)22(29)25(5)24-17/h6-9,14,23H,10H2,1-5H3/t14-/m1/s1
InChIKeyOWTGFMISUIBKAC-CQSZACIVSA-N
MW409.44 g/mol
LogP2.44
Rot. Bonds6

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 8945152) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID8945152
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)Cc2nn(C)c(=O)c3ccccc23)c1C
InChIInChI=1S/C22H23N3O5/c1-11-19(13(3)26)12(2)23-20(11)21(28)14(4)30-18(27)10-17-15-8-6-7-9-16(15)22(29)25(5)24-17/h6-9,14,23H,10H2,1-5H3/t14-/m1/s1
InChIKeyOWTGFMISUIBKAC-CQSZACIVSA-N
XLogP2.44
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46610736
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2704449
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368942
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375576
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 8978185
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46610424
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 17393578
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8649253
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8653257
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [(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) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)Cc2nn(C)c(=O)c3ccccc23)c1C.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is OWTGFMISUIBKAC-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-11-19(13(3)26)12(2)23-20(11)21(28)14(4)30-18(27)10-17-15-8-6-7-9-16(15)22(29)25(5)24-17/h6-9,14,23H,10H2,1-5H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 409.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 8945152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).