(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C22H20N2O4 — CID 18140189

IUPAC(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(OC(=O)C2=NN(c3ccccc3)C(=O)CC2)c2c1C(C)CC2=O
InChIInChI=1S/C22H20N2O4/c1-13-8-10-18(21-17(25)12-14(2)20(13)21)28-22(27)16-9-11-19(26)24(23-16)15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3
InChIKeyYRVDWDGQQJMMKA-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.77
Rot. Bonds3

About (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 18140189) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID18140189
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(OC(=O)C2=NN(c3ccccc3)C(=O)CC2)c2c1C(C)CC2=O
InChIInChI=1S/C22H20N2O4/c1-13-8-10-18(21-17(25)12-14(2)20(13)21)28-22(27)16-9-11-19(26)24(23-16)15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3
InChIKeyYRVDWDGQQJMMKA-UHFFFAOYSA-N
XLogP3.77
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate 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 (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 18140189) is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(OC(=O)C2=NN(c3ccccc3)C(=O)CC2)c2c1C(C)CC2=O.
What is the InChIKey of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is YRVDWDGQQJMMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13-8-10-18(21-17(25)12-14(2)20(13)21)28-22(27)16-9-11-19(26)24(23-16)15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3.
What are the key properties of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 18140189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).