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

C15H22N4O6 — CID 14130227

IUPAC[4-[3-(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)NC(=O)C2)CC1=O
InChIInChI=1S/C15H22N4O6/c1-9(17-4-12(21)16-13(22)5-17)10(2)18-6-14(23)19(15(24)7-18)8-25-11(3)20/h9-10H,4-8H2,1-3H3,(H,16,21,22)
InChIKeyMWOVADIKUZBOJI-UHFFFAOYSA-N
MW354.36 g/mol
LogP-2.09
Rot. Bonds5

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

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate (PubChem CID 14130227) has the molecular formula C15H22N4O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate
PubChem CID14130227
Molecular FormulaC15H22N4O6
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Name[4-[3-(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)NC(=O)C2)CC1=O
InChIInChI=1S/C15H22N4O6/c1-9(17-4-12(21)16-13(22)5-17)10(2)18-6-14(23)19(15(24)7-18)8-25-11(3)20/h9-10H,4-8H2,1-3H3,(H,16,21,22)
InChIKeyMWOVADIKUZBOJI-UHFFFAOYSA-N
XLogP-2.09
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-2.09
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 acetate?
The IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate (CID 14130227) is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate.
What is the SMILES notation for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate?
The canonical SMILES for [4-[3-(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)NC(=O)C2)CC1=O.
What is the InChIKey of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate?
The InChIKey is MWOVADIKUZBOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O6/c1-9(17-4-12(21)16-13(22)5-17)10(2)18-6-14(23)19(15(24)7-18)8-25-11(3)20/h9-10H,4-8H2,1-3H3,(H,16,21,22).
What are the key properties of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate?
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl acetate has a molecular weight of 354.36 g/mol, XLogP of -2.09, 5 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 acetate is sourced from PubChem (CID 14130227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).