(5-{2-[(Benzyl-cyclopropanecarbonyl-amino)-methyl]-4-cyano-phenyl}-pyridin-3-yl)-acetic acid ethyl ester
Basic information
- Standard SMILES
CCOC(=O)Cc1cncc(-c2ccc(C#N)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1- InChIKey
NRKSXEREPJKRBE-UHFFFAOYSA-N- Molecular formula
- C28H27N3O3
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.20524173
Names & identifiers
- Preferred name
- (5-{2-[(Benzyl-cyclopropanecarbonyl-amino)-methyl]-4-cyano-phenyl}-pyridin-3-yl)-acetic acid ethyl ester
- IUPAC
- ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-cyanophenyl]-3-pyridinyl]acetate
Names & synonyms
SCHEMBL1923852NRKSXEREPJKRBE-UHFFFAOYSA-N(5-{2-[(benzyl-cyclopropanecarbonyl-amino)-methyl]-4-cyano-phenyl}-pyridin-3-yl)-acetic acid ethyl ester(5-{2-[(N-Benzyl-N-cyclopropanecarbonyl-amino)-methyl]-4-cyano-phenyl}-pyridin-3-yl)-acetic acid ethyl ester
Database identifiers
- PubChem CID
- 67212964
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 83.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 736
Related reactions
5 records
Compound notes
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