3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane

C21H23NO2 — CID 141082802

IUPAC3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane
SMILESC1=CC(c2ccccc2)=C2C=C1C2OCOC1CN2CCC1CC2
InChIInChI=1S/C21H23NO2/c1-2-4-15(5-3-1)18-7-6-17-12-19(18)21(17)24-14-23-20-13-22-10-8-16(20)9-11-22/h1-7,12,16,20-21H,8-11,13-14H2
InChIKeyXCTLAWBSWNXSEL-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.40
Rot. Bonds5

About 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane

3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 141082802) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane
PubChem CID141082802
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane
SMILESC1=CC(c2ccccc2)=C2C=C1C2OCOC1CN2CCC1CC2
InChIInChI=1S/C21H23NO2/c1-2-4-15(5-3-1)18-7-6-17-12-19(18)21(17)24-14-23-20-13-22-10-8-16(20)9-11-22/h1-7,12,16,20-21H,8-11,13-14H2
InChIKeyXCTLAWBSWNXSEL-UHFFFAOYSA-N
XLogP3.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole
CID 10334263
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol
CID 130387830
1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate
CID 59291298
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]ethanol
CID 101160976
(1R)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopentyl-1-phenylethanol
CID 25051980
3-(dibenzofuran-3-ylmethoxy)-1-azabicyclo[2.2.2]octane
CID 139688662
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
(3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane
CID 68810173
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate
CID 175352064
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate
CID 91550212
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-ethyl-N-phenylcarbamate
CID 118563722

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane (CID 141082802) is 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane is C1=CC(c2ccccc2)=C2C=C1C2OCOC1CN2CCC1CC2.
What is the InChIKey of 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is XCTLAWBSWNXSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-4-15(5-3-1)18-7-6-17-12-19(18)21(17)24-14-23-20-13-22-10-8-16(20)9-11-22/h1-7,12,16,20-21H,8-11,13-14H2.
What are the key properties of 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane?
3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 321.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 141082802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).