Basic information
- Standard SMILES
CCCC(CCC)(CNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)OC(C)(C)C- InChIKey
YSKKNYCHZZJIFH-UHFFFAOYSA-N- Molecular formula
- C30H35N3O5
- Average molar mass
- 517.6 g/mol
- Monoisotopic mass
- 517.25767123
Names & identifiers
- Preferred name
- 2-{[(1-Cyano-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl)-amino]-methyl}-2-propyl-pentanoic acid tert-butyl ester
- IUPAC
- tert-butyl 2-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]-2-propylpentanoate
Names & synonyms
SCHEMBL15268649YSKKNYCHZZJIFH-UHFFFAOYSA-N2-{[(1-Cyano-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl)-amino]-methyl}-2-propyl-pentanoic acid tert-butyl ester
Database identifiers
- PubChem CID
- 89812976
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 835
Related reactions
2 records
Compound notes
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