4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one

C25H29N5O4 — CID 87717851

IUPAC4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCOCC3)ccc2/C=N/O)c1=O
InChIInChI=1S/C25H29N5O4/c1-4-28(2)24-16-22(18-6-5-7-21(14-18)33-3)27-30(25(24)31)23-15-20(9-8-19(23)17-26-32)29-10-12-34-13-11-29/h5-9,14-17,32H,4,10-13H2,1-3H3/b26-17+
InChIKeyCBWSUVCSFKZDDG-YZSQISJMSA-N
MW463.54 g/mol
LogP3.01
Rot. Bonds7

About 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one

4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one (PubChem CID 87717851) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one
PubChem CID87717851
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCOCC3)ccc2/C=N/O)c1=O
InChIInChI=1S/C25H29N5O4/c1-4-28(2)24-16-22(18-6-5-7-21(14-18)33-3)27-30(25(24)31)23-15-20(9-8-19(23)17-26-32)29-10-12-34-13-11-29/h5-9,14-17,32H,4,10-13H2,1-3H3/b26-17+
InChIKeyCBWSUVCSFKZDDG-YZSQISJMSA-N
XLogP3.01
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide
CID 69159829
2-[6-[5-(3-Hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide
CID 69159830
1-(2-Hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
CID 69160011
1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
CID 69160075
1-(2-Hydroxyethyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
CID 69160079
4-(4-Fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
CID 69160594
2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one
CID 69161341
2-[5-(3-Hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-(3-methoxyphenyl)-4-(propan-2-ylamino)pyridazin-3-one
CID 69161344
4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
CID 69162399
4-(4-Fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
CID 69162401
6-(3-Methoxyphenyl)-4-(propan-2-ylamino)-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
CID 143463096
6-(4-methoxyphenyl)-2-{2-[4-(2-methoxyphenyl)piperazino]-2-oxoethyl}-3(2H)-pyridazinone
CID 3315092

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one (CID 87717851) is 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one is CCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCOCC3)ccc2/C=N/O)c1=O.
What is the InChIKey of 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The InChIKey is CBWSUVCSFKZDDG-YZSQISJMSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-4-28(2)24-16-22(18-6-5-7-21(14-18)33-3)27-30(25(24)31)23-15-20(9-8-19(23)17-26-32)29-10-12-34-13-11-29/h5-9,14-17,32H,4,10-13H2,1-3H3/b26-17+.
What are the key properties of 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one?
4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one has a molecular weight of 463.54 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-2-[2-[(E)-hydroxyiminomethyl]-5-morpholin-4-ylphenyl]-6-(3-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 87717851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).