4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one

C32H33N5O5 — CID 46006272

IUPAC4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-n2ncc(Oc3cccc(C)c3C)c(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)c2=O)cc1
InChIInChI=1S/C32H33N5O5/c1-21-7-5-10-28(22(21)2)42-29-20-33-37(26-11-13-27(41-4)14-12-26)32(40)30(29)34-25-9-6-8-24(19-25)31(39)36-17-15-35(16-18-36)23(3)38/h5-14,19-20,34H,15-18H2,1-4H3
InChIKeyUVPRTHDITJLFKX-UHFFFAOYSA-N
MW567.65 g/mol
LogP4.70
Rot. Bonds7

About 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one

4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one (PubChem CID 46006272) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
PubChem CID46006272
Molecular FormulaC32H33N5O5
Molecular Weight567.65 g/mol
Exact Mass567.25
IUPAC Name4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-n2ncc(Oc3cccc(C)c3C)c(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)c2=O)cc1
InChIInChI=1S/C32H33N5O5/c1-21-7-5-10-28(22(21)2)42-29-20-33-37(26-11-13-27(41-4)14-12-26)32(40)30(29)34-25-9-6-8-24(19-25)31(39)36-17-15-35(16-18-36)23(3)38/h5-14,19-20,34H,15-18H2,1-4H3
InChIKeyUVPRTHDITJLFKX-UHFFFAOYSA-N
XLogP4.70
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one with MolForge

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Related Compounds

4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(4-chlorophenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 46147929
5-(2,3-dimethylphenoxy)-4-[4-(4-ethylpiperazine-1-carbonyl)anilino]-2-(4-methoxyphenyl)pyridazin-3-one
CID 46006285
2-(4-methoxyphenyl)-4-[3-(morpholine-4-carbonyl)anilino]-5-phenoxypyridazin-3-one
CID 46149497
5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one
CID 46002211
4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid
CID 42830232
5-(3-chlorophenoxy)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-2-phenylpyridazin-3-one
CID 46147918
N-cyclopropyl-3-[[5-(3-methoxyphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]benzamide
CID 42832502
2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-4-[4-(pyrrolidine-1-carbonyl)anilino]pyridazin-3-one
CID 46000907
N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
CID 42833436
3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 46006259
2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one
CID 42835307
N-cyclopropyl-3-[[5-(3,5-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzamide
CID 46146590

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one (CID 46006272) is 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one is COc1ccc(-n2ncc(Oc3cccc(C)c3C)c(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)c2=O)cc1.
What is the InChIKey of 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is UVPRTHDITJLFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-21-7-5-10-28(22(21)2)42-29-20-33-37(26-11-13-27(41-4)14-12-26)32(40)30(29)34-25-9-6-8-24(19-25)31(39)36-17-15-35(16-18-36)23(3)38/h5-14,19-20,34H,15-18H2,1-4H3.
What are the key properties of 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one?
4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 567.65 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 46006272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).