2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one

C22H26ClN3O3 — CID 7411925

IUPAC2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one
SMILESCOc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1OC
InChIInChI=1S/C22H26ClN3O3/c1-28-18-4-3-16(8-19(18)29-2)25-17-12-24-26(21(27)20(17)23)22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,12-15,25H,5-7,9-11H2,1-2H3
InChIKeyAORAPEWSMYSOIM-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.58
Rot. Bonds5

About 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one (PubChem CID 7411925) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one
PubChem CID7411925
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one
SMILESCOc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1OC
InChIInChI=1S/C22H26ClN3O3/c1-28-18-4-3-16(8-19(18)29-2)25-17-12-24-26(21(27)20(17)23)22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,12-15,25H,5-7,9-11H2,1-2H3
InChIKeyAORAPEWSMYSOIM-UHFFFAOYSA-N
XLogP4.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one (CID 7411925) is 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one is COc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1OC.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one?
The InChIKey is AORAPEWSMYSOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-28-18-4-3-16(8-19(18)29-2)25-17-12-24-26(21(27)20(17)23)22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,12-15,25H,5-7,9-11H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one has a molecular weight of 415.92 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-(3,4-dimethoxyanilino)pyridazin-3-one is sourced from PubChem (CID 7411925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).