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Arrhythmias-Targeting Compound 1

CAT: 0013-GTR19204422-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204422-01Size:25 mg
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Description
Arrhythmias-Targeting Compound 1
CAS Number
335619-12-0
Field of Research
Pharmacology & Drug Discovery
Smiles
C (C (C (C) (C) C) =O) N1CC2OC (C1) CN (CCCNC3=CC=C (C#N) C=C3) C2
Molecular Formula
C22H32N4O2
Molecular Weight
384.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-({3-[7-(3,3-Dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]propyl}amino)benzonitrile
CAS Number335619-12-0
PubChem CID9808484
IUPAC Name4-[3-[7-(3,3-dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile
Molecular FormulaC22H32N4O2
Molecular Weight384.5
XLogP2.7
Topological Polar Surface Area68.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity557
SMILES
CC(C)(C)C(=O)CN1CC2CN(CC(C1)O2)CCCNC3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H32N4O2/c1-22(2,3)21(27)16-26-14-19-12-25(13-20(15-26)28-19)10-4-9-24-18-7-5-17(11-23)6-8-18/h5-8,19-20,24H,4,9-10,12-16H2,1-3H3
InChIKey
KZOCHEDMAHPYCK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-({3-[7-(3,3-Dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]propyl}amino)benzonitrile
CAS: 335619-12-0
CID: 9808484
Formula: C22H32N4O2
MW: 384.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass384.25252628
Monoisotopic Mass384.25252628
Topological Polar Surface Area68.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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