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

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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).