6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one

C19H22N2O2 — CID 134913548

IUPAC6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
SMILESCOc1ccc2c(=O)n(C3CN4CCC3CC4)cc3c2c1CC3
InChIInChI=1S/C19H22N2O2/c1-23-17-5-4-15-18-13(2-3-14(17)18)10-21(19(15)22)16-11-20-8-6-12(16)7-9-20/h4-5,10,12,16H,2-3,6-9,11H2,1H3
InChIKeyZVZVGOPMHPSQPC-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.38
Rot. Bonds2

About 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one

6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one (PubChem CID 134913548) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
PubChem CID134913548
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
SMILESCOc1ccc2c(=O)n(C3CN4CCC3CC4)cc3c2c1CC3
InChIInChI=1S/C19H22N2O2/c1-23-17-5-4-15-18-13(2-3-14(17)18)10-21(19(15)22)16-11-20-8-6-12(16)7-9-20/h4-5,10,12,16H,2-3,6-9,11H2,1H3
InChIKeyZVZVGOPMHPSQPC-UHFFFAOYSA-N
XLogP2.38
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one with MolForge

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Related Compounds

6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methoxyphenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
CID 90744300
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one
CID 134913438
2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one
CID 15656877
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 70093454
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethyl-4-phenylisoquinolin-1-one
CID 134913980
7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride
CID 67900843
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one
CID 15656870
2-(1-azabicyclo[3.2.2]nonan-4-yl)-4,5-diethylisoquinolin-1-one
CID 142101672
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-ethylisoquinolin-1-one
CID 15656872
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethylisoquinolin-1-one;hydrochloride
CID 18988189
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylpyrido[4,3-b]indol-1-one;hydrochloride
CID 19778092
2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
CID 59745891

Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one (CID 134913548) is 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one.
What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one is COc1ccc2c(=O)n(C3CN4CCC3CC4)cc3c2c1CC3.
What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
The InChIKey is ZVZVGOPMHPSQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-23-17-5-4-15-18-13(2-3-14(17)18)10-21(19(15)22)16-11-20-8-6-12(16)7-9-20/h4-5,10,12,16H,2-3,6-9,11H2,1H3.
What are the key properties of 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one has a molecular weight of 310.40 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azabicyclo[2.2.2]octan-3-yl)-11-methoxy-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one is sourced from PubChem (CID 134913548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).