Basic information
- Standard SMILES
C[C@H](Nc1cc(-n2nc(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)c3ccccc32)ccn1)c1ccccc1- InChIKey
VBRRTWCBLMRCLU-OYDLWJJNSA-N- Molecular formula
- C30H34N6O2
- Average molar mass
- 510.6 g/mol
- Monoisotopic mass
- 510.27432435
Names & identifiers
- Preferred name
- 5-{1-[2-((S)-1-Phenyl-ethylamino)-pyridin-4-yl]-1H-indazol-3-yl}-(1S,4S)-2,5-diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl (1S,4S)-5-[1-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
Names & synonyms
SCHEMBL4098948VBRRTWCBLMRCLU-OYDLWJJNSA-N5-{1-[2-((S)-1-Phenyl-ethylamino)-pyridin-4-yl]-1H-indazol-3-yl}-(1S,4S)-2,5-diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 68911544
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 828
Related reactions
1 records
Compound notes
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