(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione

C20H18N4O6 — CID 14194855

IUPAC(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C\c2ccc(/C=C3\NC(=O)CN(C(C)=O)C3=O)cc2)C1=O
InChIInChI=1S/C20H18N4O6/c1-11(25)23-9-17(27)21-15(19(23)29)7-13-3-5-14(6-4-13)8-16-20(30)24(12(2)26)10-18(28)22-16/h3-8H,9-10H2,1-2H3,(H,21,27)(H,22,28)/b15-7-,16-8-
InChIKeyQZPZBYRXTOZXPE-DUGOVBPYSA-N
MW410.39 g/mol
LogP-0.62
Rot. Bonds2

About (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione

(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione (PubChem CID 14194855) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione
PubChem CID14194855
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C\c2ccc(/C=C3\NC(=O)CN(C(C)=O)C3=O)cc2)C1=O
InChIInChI=1S/C20H18N4O6/c1-11(25)23-9-17(27)21-15(19(23)29)7-13-3-5-14(6-4-13)8-16-20(30)24(12(2)26)10-18(28)22-16/h3-8H,9-10H2,1-2H3,(H,21,27)(H,22,28)/b15-7-,16-8-
InChIKeyQZPZBYRXTOZXPE-DUGOVBPYSA-N
XLogP-0.62
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione (CID 14194855) is (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)N/C(=C\c2ccc(/C=C3\NC(=O)CN(C(C)=O)C3=O)cc2)C1=O.
What is the InChIKey of (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is QZPZBYRXTOZXPE-DUGOVBPYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-11(25)23-9-17(27)21-15(19(23)29)7-13-3-5-14(6-4-13)8-16-20(30)24(12(2)26)10-18(28)22-16/h3-8H,9-10H2,1-2H3,(H,21,27)(H,22,28)/b15-7-,16-8-.
What are the key properties of (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione?
(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 410.39 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 14194855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).