[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C25H25N3O6 — CID 55525194

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1
InChIInChI=1S/C25H25N3O6/c1-16(22(30)27-12-10-26(11-13-27)17(2)29)34-25(33)19-7-5-6-18(14-19)15-28-23(31)20-8-3-4-9-21(20)24(28)32/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyHIWVYIDPUSFAPG-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.72
Rot. Bonds5

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 55525194) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID55525194
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1
InChIInChI=1S/C25H25N3O6/c1-16(22(30)27-12-10-26(11-13-27)17(2)29)34-25(33)19-7-5-6-18(14-19)15-28-23(31)20-8-3-4-9-21(20)24(28)32/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyHIWVYIDPUSFAPG-UHFFFAOYSA-N
XLogP1.72
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46796317
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7550596
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 26004725
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7563108
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55426814
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
CID 17460073
[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 26201709
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
[2-(dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate
CID 55456096

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 55525194) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is CC(=O)N1CCN(C(=O)C(C)OC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is HIWVYIDPUSFAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-16(22(30)27-12-10-26(11-13-27)17(2)29)34-25(33)19-7-5-6-18(14-19)15-28-23(31)20-8-3-4-9-21(20)24(28)32/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 463.49 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 55525194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).