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Basic information
- Standard SMILES
CC(C)n1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc([N+](=O)[O-])cc3)nc21- InChIKey
JASQWTUVMDZPAM-UHFFFAOYSA-N- Molecular formula
- C20H22N6O3
- Average molar mass
- 394.4 g/mol
Names & identifiers
- Preferred name
- 3-(1-isopropyl-6-(4-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
- IUPAC
- 3-[6-(4-nitrophenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
Names & synonyms
SCHEMBL56071JASQWTUVMDZPAM-UHFFFAOYSA-N3-(1-isopropyl-6-(4-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
Database identifiers
- PubChem CID
- 66589053
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 596
Related reactions
2 records
Compound notes
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