1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid

C25H24N4O3 — CID 91023770

IUPAC1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid
SMILESCCCCn1nc(-c2ccc(C)cc2)c(C(=O)O)c(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C25H24N4O3/c1-3-4-13-29-24(30)23(27-20-15-26-14-18-7-5-6-8-19(18)20)21(25(31)32)22(28-29)17-11-9-16(2)10-12-17/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,31,32)
InChIKeyAUKBXVXPTXOFEK-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.01
Rot. Bonds7

About 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid

1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid (PubChem CID 91023770) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid
PubChem CID91023770
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid
SMILESCCCCn1nc(-c2ccc(C)cc2)c(C(=O)O)c(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C25H24N4O3/c1-3-4-13-29-24(30)23(27-20-15-26-14-18-7-5-6-8-19(18)20)21(25(31)32)22(28-29)17-11-9-16(2)10-12-17/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,31,32)
InChIKeyAUKBXVXPTXOFEK-UHFFFAOYSA-N
XLogP5.01
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-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

Related Compounds

1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate
CID 11570346
5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one
CID 159588731
3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propylpropanamide
CID 2024185
5-acetyl-2-ethyl-6-(4-methylphenyl)-4-(quinolin-5-ylamino)pyridazin-3-one
CID 67108642
2-butyl-5-(1-hydroxyethyl)-4-(methylamino)-6-phenylpyridazin-3-one
CID 16756096
propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
CID 68897361
acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
CID 11676167
1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone
CID 91155319
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
5-acetyl-2-ethyl-6-phenyl-4-(quinolin-4-ylamino)pyridazin-3-one
CID 67109630
5-acetyl-4-(2-fluoroanilino)-2-(2-hydroxyethyl)-6-phenylpyridazin-3-one
CID 69154226
ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 11653739

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid?
The IUPAC name of 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid (CID 91023770) is 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid is CCCCn1nc(-c2ccc(C)cc2)c(C(=O)O)c(Nc2cncc3ccccc23)c1=O.
What is the InChIKey of 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid?
The InChIKey is AUKBXVXPTXOFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-3-4-13-29-24(30)23(27-20-15-26-14-18-7-5-6-8-19(18)20)21(25(31)32)22(28-29)17-11-9-16(2)10-12-17/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,31,32).
What are the key properties of 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid?
1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(isoquinolin-4-ylamino)-3-(4-methylphenyl)-6-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 91023770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).