1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione

C12H12N4O6 — CID 162385963

IUPAC1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione
SMILESO=C1CN(C(=O)/C=C/C(=O)N2CC(=O)NCC2=O)C(=O)CN1
InChIInChI=1S/C12H12N4O6/c17-7-5-15(11(21)3-13-7)9(19)1-2-10(20)16-6-8(18)14-4-12(16)22/h1-2H,3-6H2,(H,13,17)(H,14,18)/b2-1+
InChIKeySIFRDBKLEKSMIP-OWOJBTEDSA-N
MW308.25 g/mol
LogP-3.49
Rot. Bonds2

About 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione

1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione (PubChem CID 162385963) has the molecular formula C12H12N4O6 and a molecular weight of 308.25 g/mol. Its IUPAC name is 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione
PubChem CID162385963
Molecular FormulaC12H12N4O6
Molecular Weight308.25 g/mol
Exact Mass308.08
IUPAC Name1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione
SMILESO=C1CN(C(=O)/C=C/C(=O)N2CC(=O)NCC2=O)C(=O)CN1
InChIInChI=1S/C12H12N4O6/c17-7-5-15(11(21)3-13-7)9(19)1-2-10(20)16-6-8(18)14-4-12(16)22/h1-2H,3-6H2,(H,13,17)(H,14,18)/b2-1+
InChIKeySIFRDBKLEKSMIP-OWOJBTEDSA-N
XLogP-3.49
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 5-3.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione with MolForge

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Related Compounds

1-(2-Piperazin-1-ylethyl)pyrrole-2,5-dione
CID 5060020
1-Prop-2-enoylpiperazin-2-one
CID 53893117
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl]ethyl]amino]ethyl]butanamide
CID 58734935
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide
CID 58734951
N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide
CID 58734968
N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide
CID 58734974
N-(2-oxo-2-piperazin-1-ylethyl)prop-2-enamide
CID 61175499
2-amino-N-[2-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 90385948
(E)-N-methyl-4-(3-oxopiperazin-1-yl)but-2-enamide
CID 118147696
(E)-4-(4-ethyl-2-oxopiperazin-1-yl)-N-methylbut-2-enamide
CID 118400725
(E)-4-(3,5-dioxopiperazin-1-yl)-N-methylbut-2-enamide
CID 118400727
(E)-N-methyl-4-(2-oxopiperazin-1-yl)but-2-enamide
CID 118400729

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione?
The IUPAC name of 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione (CID 162385963) is 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione?
The canonical SMILES for 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione is O=C1CN(C(=O)/C=C/C(=O)N2CC(=O)NCC2=O)C(=O)CN1.
What is the InChIKey of 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione?
The InChIKey is SIFRDBKLEKSMIP-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H12N4O6/c17-7-5-15(11(21)3-13-7)9(19)1-2-10(20)16-6-8(18)14-4-12(16)22/h1-2H,3-6H2,(H,13,17)(H,14,18)/b2-1+.
What are the key properties of 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione?
1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione has a molecular weight of 308.25 g/mol, XLogP of -3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(2,5-dioxopiperazin-1-yl)-4-oxobut-2-enoyl]piperazine-2,5-dione is sourced from PubChem (CID 162385963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).