(3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione

C25H22N4O3 — CID 10410195

IUPAC(3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C\c2ccccn2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1
InChIInChI=1S/C25H22N4O3/c30-24-22(28-25(31)23(29-24)16-20-7-1-2-13-27-20)15-18-8-10-21(11-9-18)32-14-4-6-19-5-3-12-26-17-19/h1-3,5,7-13,15-17H,4,6,14H2,(H,28,31)(H,29,30)/b22-15-,23-16-
InChIKeyBJERXUSOIKLRIV-OZKZUFLSSA-N
MW426.48 g/mol
LogP1.52
Rot. Bonds7

About (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 10410195) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione
PubChem CID10410195
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C\c2ccccn2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1
InChIInChI=1S/C25H22N4O3/c30-24-22(28-25(31)23(29-24)16-20-7-1-2-13-27-20)15-18-8-10-21(11-9-18)32-14-4-6-19-5-3-12-26-17-19/h1-3,5,7-13,15-17H,4,6,14H2,(H,28,31)(H,29,30)/b22-15-,23-16-
InChIKeyBJERXUSOIKLRIV-OZKZUFLSSA-N
XLogP1.52
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione 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 (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione (CID 10410195) is (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione is O=c1[nH]/c(=C\c2ccccn2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1.
What is the InChIKey of (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is BJERXUSOIKLRIV-OZKZUFLSSA-N. The full InChI is InChI=1S/C25H22N4O3/c30-24-22(28-25(31)23(29-24)16-20-7-1-2-13-27-20)15-18-8-10-21(11-9-18)32-14-4-6-19-5-3-12-26-17-19/h1-3,5,7-13,15-17H,4,6,14H2,(H,28,31)(H,29,30)/b22-15-,23-16-.
What are the key properties of (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 426.48 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-(pyridin-2-ylmethylidene)-6-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 10410195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).