3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

C26H32N6O — CID 166548549

IUPAC3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC/C=c1/c(C)nnc(NCc2cccc(C#N)c2C)/c1=C/C(=C/CC)N1CCN(C=O)CC1
InChIInChI=1S/C26H32N6O/c1-5-8-23(32-13-11-31(18-33)12-14-32)15-25-24(6-2)20(4)29-30-26(25)28-17-22-10-7-9-21(16-27)19(22)3/h6-10,15,18H,5,11-14,17H2,1-4H3,(H,28,30)/b23-8-,24-6-,25-15+
InChIKeyDGDJGWXWXMDXSE-QKGWYOBNSA-N
MW444.58 g/mol
LogP2.23
Rot. Bonds7

About 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 166548549) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
PubChem CID166548549
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC/C=c1/c(C)nnc(NCc2cccc(C#N)c2C)/c1=C/C(=C/CC)N1CCN(C=O)CC1
InChIInChI=1S/C26H32N6O/c1-5-8-23(32-13-11-31(18-33)12-14-32)15-25-24(6-2)20(4)29-30-26(25)28-17-22-10-7-9-21(16-27)19(22)3/h6-10,15,18H,5,11-14,17H2,1-4H3,(H,28,30)/b23-8-,24-6-,25-15+
InChIKeyDGDJGWXWXMDXSE-QKGWYOBNSA-N
XLogP2.23
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (CID 166548549) is 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is C/C=c1/c(C)nnc(NCc2cccc(C#N)c2C)/c1=C/C(=C/CC)N1CCN(C=O)CC1.
What is the InChIKey of 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The InChIKey is DGDJGWXWXMDXSE-QKGWYOBNSA-N. The full InChI is InChI=1S/C26H32N6O/c1-5-8-23(32-13-11-31(18-33)12-14-32)15-25-24(6-2)20(4)29-30-26(25)28-17-22-10-7-9-21(16-27)19(22)3/h6-10,15,18H,5,11-14,17H2,1-4H3,(H,28,30)/b23-8-,24-6-,25-15+.
What are the key properties of 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 444.58 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 166548549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).