[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate

C22H22N2O6 — CID 45351666

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C22H22N2O6/c1-10-17(13(4)25)11(2)23-18(10)19(26)14(5)30-22(29)12(3)24-20(27)15-8-6-7-9-16(15)21(24)28/h6-9,12,14,23H,1-5H3
InChIKeyNLBNEZALXMKKSM-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.63
Rot. Bonds6

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 45351666) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID45351666
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C22H22N2O6/c1-10-17(13(4)25)11(2)23-18(10)19(26)14(5)30-22(29)12(3)24-20(27)15-8-6-7-9-16(15)21(24)28/h6-9,12,14,23H,1-5H3
InChIKeyNLBNEZALXMKKSM-UHFFFAOYSA-N
XLogP2.63
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8653257
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597358
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 8840715
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8886155
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926677
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
CID 8841265
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8939650
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926510
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 45351666) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NLBNEZALXMKKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-10-17(13(4)25)11(2)23-18(10)19(26)14(5)30-22(29)12(3)24-20(27)15-8-6-7-9-16(15)21(24)28/h6-9,12,14,23H,1-5H3.
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 410.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 45351666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).