(2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane

C19H22ClN3O — CID 68715231

IUPAC(2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2ccc(O[C@@H]3C4CCN(CC4)[C@H]3C)nn2)c(Cl)c1
InChIInChI=1S/C19H22ClN3O/c1-12-3-4-15(16(20)11-12)17-5-6-18(22-21-17)24-19-13(2)23-9-7-14(19)8-10-23/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,19-/m0/s1
InChIKeyOVGCLCSUECXMOE-DJJJIMSYSA-N
MW343.86 g/mol
LogP3.97
Rot. Bonds3

About (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane

(2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane (PubChem CID 68715231) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
PubChem CID68715231
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name(2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2ccc(O[C@@H]3C4CCN(CC4)[C@H]3C)nn2)c(Cl)c1
InChIInChI=1S/C19H22ClN3O/c1-12-3-4-15(16(20)11-12)17-5-6-18(22-21-17)24-19-13(2)23-9-7-14(19)8-10-23/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,19-/m0/s1
InChIKeyOVGCLCSUECXMOE-DJJJIMSYSA-N
XLogP3.97
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane (CID 68715231) is (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane is Cc1ccc(-c2ccc(O[C@@H]3C4CCN(CC4)[C@H]3C)nn2)c(Cl)c1.
What is the InChIKey of (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
The InChIKey is OVGCLCSUECXMOE-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-12-3-4-15(16(20)11-12)17-5-6-18(22-21-17)24-19-13(2)23-9-7-14(19)8-10-23/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,19-/m0/s1.
What are the key properties of (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane?
(2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane has a molecular weight of 343.86 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68715231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).