3-(1-Cyano-4-hydroxy-7-(4methoxyphenoxy)isoquinoline-3-carboxamido)-3-methylbutanoic acid
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Basic information
- Standard SMILES
COc1ccc(Oc2ccc3c(O)c(C(=O)NC(C)(C)CC(=O)O)nc(C#N)c3c2)cc1- InChIKey
YLAYKCQTUJKINN-UHFFFAOYSA-N- Molecular formula
- C23H21N3O6
- Average molar mass
- 435.4 g/mol
Names & identifiers
- Preferred name
- 3-(1-Cyano-4-hydroxy-7-(4methoxyphenoxy)isoquinoline-3-carboxamido)-3-methylbutanoic acid
- IUPAC
- 3-[[1-cyano-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid
Names & synonyms
CHEMBL3905420SCHEMBL15268484YLAYKCQTUJKINN-UHFFFAOYSA-NBDBM240926DB-203582US9409892, 213-(1-Cyano-4-hydroxy-7-(4methoxyphenoxy)isoquinoline-3-carboxamido)-3-methylbutanoic acid1455087-30-53{-[1-Cyano-4-hydroxy-7-(4-methoxy-phenoxy)-isoquinoline-3-carbonyl]-amino}-3-methyl-butyric acid
Database identifiers
- PubChem CID
- 89812866
- ChEMBL
CHEMBL3905420
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 726
Related reactions
1 records
Compound notes
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