4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C26H24N4O4 — CID 11826581

IUPAC4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C26H24N4O4/c1-33-22-13-9-17(15-23(22)34-2)25-19-5-3-4-6-20(19)26(32)30(29-25)18-10-7-16(8-11-18)21-12-14-24(31)28-27-21/h3-4,7-15,19-20H,5-6H2,1-2H3,(H,28,31)
InChIKeyJBMNQTIIWJVUPM-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.79
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 11826581) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID11826581
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C26H24N4O4/c1-33-22-13-9-17(15-23(22)34-2)25-19-5-3-4-6-20(19)26(32)30(29-25)18-10-7-16(8-11-18)21-12-14-24(31)28-27-21/h3-4,7-15,19-20H,5-6H2,1-2H3,(H,28,31)
InChIKeyJBMNQTIIWJVUPM-UHFFFAOYSA-N
XLogP3.79
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one 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 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 11826581) is 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is JBMNQTIIWJVUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-33-22-13-9-17(15-23(22)34-2)25-19-5-3-4-6-20(19)26(32)30(29-25)18-10-7-16(8-11-18)21-12-14-24(31)28-27-21/h3-4,7-15,19-20H,5-6H2,1-2H3,(H,28,31).
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 456.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 11826581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).