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

C18H26N4O8 — CID 14130225

IUPAC[4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)N(COC(C)=O)C(=O)C2)CC1=O
InChIInChI=1S/C18H26N4O8/c1-11(19-5-15(25)21(16(26)6-19)9-29-13(3)23)12(2)20-7-17(27)22(18(28)8-20)10-30-14(4)24/h11-12H,5-10H2,1-4H3
InChIKeyMCMPYXQINSYATH-UHFFFAOYSA-N
MW426.43 g/mol
LogP-1.85
Rot. Bonds7

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

[4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate (PubChem CID 14130225) has the molecular formula C18H26N4O8 and a molecular weight of 426.43 g/mol. Its IUPAC name is [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate
PubChem CID14130225
Molecular FormulaC18H26N4O8
Molecular Weight426.43 g/mol
Exact Mass426.18
IUPAC Name[4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)N(COC(C)=O)C(=O)C2)CC1=O
InChIInChI=1S/C18H26N4O8/c1-11(19-5-15(25)21(16(26)6-19)9-29-13(3)23)12(2)20-7-17(27)22(18(28)8-20)10-30-14(4)24/h11-12H,5-10H2,1-4H3
InChIKeyMCMPYXQINSYATH-UHFFFAOYSA-N
XLogP-1.85
TPSA133.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate?
The IUPAC name of [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate (CID 14130225) is [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate.
What is the SMILES notation for [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate?
The canonical SMILES for [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate is CC(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)N(COC(C)=O)C(=O)C2)CC1=O.
What is the InChIKey of [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate?
The InChIKey is MCMPYXQINSYATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O8/c1-11(19-5-15(25)21(16(26)6-19)9-29-13(3)23)12(2)20-7-17(27)22(18(28)8-20)10-30-14(4)24/h11-12H,5-10H2,1-4H3.
What are the key properties of [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate?
[4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate has a molecular weight of 426.43 g/mol, XLogP of -1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(acetyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate is sourced from PubChem (CID 14130225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).