2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid

C39H40N4O11 — CID 161371125

IUPAC2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccc(-n2nc(C3CC3)cc(C(=O)C3C(=O)CC(C)CC3=O)c2=O)cc1OC.COc1ccc(-n2nc(C3CC3)cc(C(=O)O)c2=O)cc1OC
InChIInChI=1S/C23H24N2O6.C16H16N2O5/c1-12-8-17(26)21(18(27)9-12)22(28)15-11-16(13-4-5-13)24-25(23(15)29)14-6-7-19(30-2)20(10-14)31-3;1-22-13-6-5-10(7-14(13)23-2)18-15(19)11(16(20)21)8-12(17-18)9-3-4-9/h6-7,10-13,21H,4-5,8-9H2,1-3H3;5-9H,3-4H2,1-2H3,(H,20,21)
InChIKeyVQLXMLBFXLDCMT-UHFFFAOYSA-N
MW740.77 g/mol
LogP4.32
Rot. Bonds11

About 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid

2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 161371125) has the molecular formula C39H40N4O11 and a molecular weight of 740.77 g/mol. Its IUPAC name is 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid
PubChem CID161371125
Molecular FormulaC39H40N4O11
Molecular Weight740.77 g/mol
Exact Mass740.27
IUPAC Name2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccc(-n2nc(C3CC3)cc(C(=O)C3C(=O)CC(C)CC3=O)c2=O)cc1OC.COc1ccc(-n2nc(C3CC3)cc(C(=O)O)c2=O)cc1OC
InChIInChI=1S/C23H24N2O6.C16H16N2O5/c1-12-8-17(26)21(18(27)9-12)22(28)15-11-16(13-4-5-13)24-25(23(15)29)14-6-7-19(30-2)20(10-14)31-3;1-22-13-6-5-10(7-14(13)23-2)18-15(19)11(16(20)21)8-12(17-18)9-3-4-9/h6-7,10-13,21H,4-5,8-9H2,1-3H3;5-9H,3-4H2,1-2H3,(H,20,21)
InChIKeyVQLXMLBFXLDCMT-UHFFFAOYSA-N
XLogP4.32
TPSA195.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid 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 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid (CID 161371125) is 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid is COc1ccc(-n2nc(C3CC3)cc(C(=O)C3C(=O)CC(C)CC3=O)c2=O)cc1OC.COc1ccc(-n2nc(C3CC3)cc(C(=O)O)c2=O)cc1OC.
What is the InChIKey of 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is VQLXMLBFXLDCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6.C16H16N2O5/c1-12-8-17(26)21(18(27)9-12)22(28)15-11-16(13-4-5-13)24-25(23(15)29)14-6-7-19(30-2)20(10-14)31-3;1-22-13-6-5-10(7-14(13)23-2)18-15(19)11(16(20)21)8-12(17-18)9-3-4-9/h6-7,10-13,21H,4-5,8-9H2,1-3H3;5-9H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 740.77 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-5-methylcyclohexane-1,3-dione;6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 161371125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).