Basic information
- Standard SMILES
CN(C)Cc1cccc(/C=C/c2nn(C3CCCCO3)c3nc(Cl)cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c23)c1- InChIKey
VRTITRQJINOMNG-OUKQBFOZSA-N- Molecular formula
- C32H41ClN6O4
- Average molar mass
- 609.2 g/mol
- Monoisotopic mass
- 608.2877815
Names & identifiers
- Preferred name
- 4-[6-chloro-3-[(E)-2-(3-dimethylaminomethyl-phenyl)-vinyl]-1-(tetrahydro-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-piperazine-1-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 4-[6-chloro-3-[(E)-2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
Names & synonyms
SCHEMBL14760205VRTITRQJINOMNG-OUKQBFOZSA-N4-[6-chloro-3-[(E)-2-(3-dimethylaminomethyl-phenyl)-vinyl]-1-(tetrahydro-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-piperazine-1-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 86678166
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 93 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 983
Related reactions
1 records
Compound notes
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