(3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane

C22H25NO — CID 137454596

IUPAC(3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane
SMILESCc1ccc2c(oc3ccccc32)c1N1[C@@H](C)C2CCC1(C)CC2
InChIInChI=1S/C22H25NO/c1-14-8-9-18-17-6-4-5-7-19(17)24-21(18)20(14)23-15(2)16-10-12-22(23,3)13-11-16/h4-9,15-16H,10-13H2,1-3H3/t15-,16?,22?/m0/s1
InChIKeyWXLHNMIFOZRDCS-KKWNJKKUSA-N
MW319.45 g/mol
LogP6.05
Rot. Bonds1

About (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane

(3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane (PubChem CID 137454596) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane
PubChem CID137454596
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name(3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane
SMILESCc1ccc2c(oc3ccccc32)c1N1[C@@H](C)C2CCC1(C)CC2
InChIInChI=1S/C22H25NO/c1-14-8-9-18-17-6-4-5-7-19(17)24-21(18)20(14)23-15(2)16-10-12-22(23,3)13-11-16/h4-9,15-16H,10-13H2,1-3H3/t15-,16?,22?/m0/s1
InChIKeyWXLHNMIFOZRDCS-KKWNJKKUSA-N
XLogP6.05
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-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

Related Compounds

(5S)-2,2,4,5-tetramethyl-1-(3-methyldibenzofuran-4-yl)pyrrolidine
CID 135202315
3-methyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane
CID 162296036
(2S)-2,3,3-trimethyl-1-(3-methyldibenzofuran-4-yl)-1-azaspiro[4.5]decane
CID 147607330
5-ethyl-2,2,4,4-tetramethyl-1-(3-methyldibenzofuran-4-yl)pyrrolidine
CID 146363443
1,8,10-trimethyl-9-(3-methyldibenzofuran-4-yl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 162296040
(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane
CID 158953609
1-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
CID 134285418
(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole
CID 134371457
10-methyl-9-(3-methyldibenzofuran-4-yl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 162296037
1-(3-methyldibenzofuran-4-yl)-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazole
CID 138486784
2-methyl-3-(3-methyldibenzofuran-4-yl)-1-azabicyclo[2.2.1]heptane
CID 162295355
(2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene
CID 167206557

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane (CID 137454596) is (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane is Cc1ccc2c(oc3ccccc32)c1N1[C@@H](C)C2CCC1(C)CC2.
What is the InChIKey of (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane?
The InChIKey is WXLHNMIFOZRDCS-KKWNJKKUSA-N. The full InChI is InChI=1S/C22H25NO/c1-14-8-9-18-17-6-4-5-7-19(17)24-21(18)20(14)23-15(2)16-10-12-22(23,3)13-11-16/h4-9,15-16H,10-13H2,1-3H3/t15-,16?,22?/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane?
(3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane has a molecular weight of 319.45 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 137454596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).