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Basic information
- Standard SMILES
CC(C)(C)OC(=O)c1ccc(Cn2cc3cc(C#CCn4ccnn4)ncc3cc2=O)cc1- InChIKey
DBGBPHABQTZMRA-UHFFFAOYSA-N- Molecular formula
- C25H23N5O3
- Average molar mass
- 441.5 g/mol
- Monoisotopic mass
- 441.18008961
Names & identifiers
- Preferred name
- 4-[3-Oxo-7-(3-[1,2,3]triazol-1-ylprop-1-ynyl)-2H-6-azaisoquinolin-2-ylmethyl]benzoic acid tert-butyl ester
- IUPAC
- tert-butyl 4-[[3-oxo-7-[3-(triazol-1-yl)prop-1-ynyl]-2,6-naphthyridin-2-yl]methyl]benzoate
Names & synonyms
SCHEMBL6288426DBGBPHABQTZMRA-UHFFFAOYSA-N4-[3-Oxo-7-(3-[1,2,3]triazol-1-ylprop-1-ynyl)-2H-6-azaisoquinolin-2-ylmethyl]benzoic acid tert-butyl ester4-[3-Oxo-7-(3-[1,2,3]triazol-1-ylprop-1-ynyl)-2H-6-azaisoquinolin-2ylmethyl]benzoic Acid tert-butyl Ester
Database identifiers
- PubChem CID
- 69733271
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 89.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 980
Related reactions
3 records
Compound notes
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