5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate

C44H40N8O6 — CID 67108646

IUPAC5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate
SMILESCCn1nc(-c2cccnc2)c(C(C)=O)c(Nc2ccc(C(=O)OC)cc2)c1=O.CCn1nc(-c2cccnc2)c(C(C)=O)c(Nc2cccc3ccccc23)c1=O
InChIInChI=1S/C23H20N4O2.C21H20N4O4/c1-3-27-23(29)22(25-19-12-6-9-16-8-4-5-11-18(16)19)20(15(2)28)21(26-27)17-10-7-13-24-14-17;1-4-25-20(27)19(23-16-9-7-14(8-10-16)21(28)29-3)17(13(2)26)18(24-25)15-6-5-11-22-12-15/h4-14,25H,3H2,1-2H3;5-12,23H,4H2,1-3H3
InChIKeyIFMCKUBMLIVPMW-UHFFFAOYSA-N
MW776.85 g/mol
LogP7.48
Rot. Bonds11

About 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate

5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate (PubChem CID 67108646) has the molecular formula C44H40N8O6 and a molecular weight of 776.85 g/mol. Its IUPAC name is 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate.

Molecular Properties

Compound Name5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate
PubChem CID67108646
Molecular FormulaC44H40N8O6
Molecular Weight776.85 g/mol
Exact Mass776.31
IUPAC Name5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate
SMILESCCn1nc(-c2cccnc2)c(C(C)=O)c(Nc2ccc(C(=O)OC)cc2)c1=O.CCn1nc(-c2cccnc2)c(C(C)=O)c(Nc2cccc3ccccc23)c1=O
InChIInChI=1S/C23H20N4O2.C21H20N4O4/c1-3-27-23(29)22(25-19-12-6-9-16-8-4-5-11-18(16)19)20(15(2)28)21(26-27)17-10-7-13-24-14-17;1-4-25-20(27)19(23-16-9-7-14(8-10-16)21(28)29-3)17(13(2)26)18(24-25)15-6-5-11-22-12-15/h4-14,25H,3H2,1-2H3;5-12,23H,4H2,1-3H3
InChIKeyIFMCKUBMLIVPMW-UHFFFAOYSA-N
XLogP7.48
TPSA180.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.85
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate?
The IUPAC name of 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate (CID 67108646) is 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate.
What is the SMILES notation for 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate?
The canonical SMILES for 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate is CCn1nc(-c2cccnc2)c(C(C)=O)c(Nc2ccc(C(=O)OC)cc2)c1=O.CCn1nc(-c2cccnc2)c(C(C)=O)c(Nc2cccc3ccccc23)c1=O.
What is the InChIKey of 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate?
The InChIKey is IFMCKUBMLIVPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2.C21H20N4O4/c1-3-27-23(29)22(25-19-12-6-9-16-8-4-5-11-18(16)19)20(15(2)28)21(26-27)17-10-7-13-24-14-17;1-4-25-20(27)19(23-16-9-7-14(8-10-16)21(28)29-3)17(13(2)26)18(24-25)15-6-5-11-22-12-15/h4-14,25H,3H2,1-2H3;5-12,23H,4H2,1-3H3.
What are the key properties of 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate?
5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate has a molecular weight of 776.85 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethyl-4-(naphthalen-1-ylamino)-6-pyridin-3-ylpyridazin-3-one;methyl 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-3-ylpyridazin-4-yl)amino]benzoate is sourced from PubChem (CID 67108646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).