[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate

C20H24N4O6 — CID 14130235

IUPAC[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate
SMILESCC(C(C)N1CC(=O)N(COC(=O)c2ccccc2)C(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C20H24N4O6/c1-13(22-8-16(25)21-17(26)9-22)14(2)23-10-18(27)24(19(28)11-23)12-30-20(29)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,21,25,26)
InChIKeyCWQVUHNOZROUBW-UHFFFAOYSA-N
MW416.43 g/mol
LogP-0.79
Rot. Bonds6

About [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate (PubChem CID 14130235) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate
PubChem CID14130235
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate
SMILESCC(C(C)N1CC(=O)N(COC(=O)c2ccccc2)C(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C20H24N4O6/c1-13(22-8-16(25)21-17(26)9-22)14(2)23-10-18(27)24(19(28)11-23)12-30-20(29)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,21,25,26)
InChIKeyCWQVUHNOZROUBW-UHFFFAOYSA-N
XLogP-0.79
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate?
The IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate (CID 14130235) is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate.
What is the SMILES notation for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate?
The canonical SMILES for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate is CC(C(C)N1CC(=O)N(COC(=O)c2ccccc2)C(=O)C1)N1CC(=O)NC(=O)C1.
What is the InChIKey of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate?
The InChIKey is CWQVUHNOZROUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-13(22-8-16(25)21-17(26)9-22)14(2)23-10-18(27)24(19(28)11-23)12-30-20(29)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,21,25,26).
What are the key properties of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate?
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate has a molecular weight of 416.43 g/mol, XLogP of -0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate is sourced from PubChem (CID 14130235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).