Mdl 27210
Basic information
- CAS
111581-94-3- Standard SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O- InChIKey
DWLMFLPIKHXXIA-XQUALCHDSA-N- Molecular formula
- C27H32N2O5
- Average molar mass
- 464.6 g/mol
- Monoisotopic mass
- 464.23112213
Overview
metabolite of MDL 27088; structure given in first source
Names & identifiers
- Preferred name
- Mdl 27210
- IUPAC
- (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
Names & synonyms
Mdl 27210Mdl-27210111581-94-3W3H343W01NDTXSID10149691MDL27210Pyrido(2,1-a)(2)benzazepine-4-carboxylic acid, 7-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1,2,3,4,6,7,8,12b-octahydro-6-oxo-, (4S-(4alpha,7alpha(R*),12bbeta))-RefChem:156131DTXCID6072182(4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acidUNII-W3H343W01Norb1738050
Show more names
7-(Ethoxycarbonyl-3-phenylpropyl)amino-1,2,3,4,6,7,8,12b-octahydro-6-oxopyrido(2,1-a)(2)benzazepine-4-carboxylic acid(4S,7S,12BR)-7-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1,2,3,4,6,7,8,12B-OCTAHYDRO-6-OXOPYRIDO(2,1-A)(2)BENZAZEPINE-4-CARBOXYLIC ACID(4S,7S,12bR)-7-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acidPYRIDO(2,1-A)(2)BENZAZEPINE-4-CARBOXYLIC ACID, 7-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1,2,3,4,6,7,8,12B-OCTAHYDRO-6-OXO-, (4S,7S,12BR)-
Database identifiers
- CAS
111581-94-3- PubChem CID
- 5489409
- DTXSID
DTXSID10149691- UNII
- W3H343W01N
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 722
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Compound notes
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