Basic information
- Standard SMILES
COC1Nc2c(ccc(C)c2OCCc2ccc(C(=O)O)cc2)C(=O)N2C=C(C=CC(N)=O)CC12- InChIKey
JQTYBPUYVWSDRB-UHFFFAOYSA-N- Molecular formula
- C26H27N3O6
- Average molar mass
- 477.5 g/mol
Names & identifiers
- Preferred name
- 5,10,11,11a-tetrahydro-9-[2-(4-carboxyphenyl)-ethoxy]-11-methoxy-8-methyl-5-oxo-1H-pyrrolo-[2,1-C][1,4]benzodiazepine-2-acrylamide
- IUPAC
- 4-[2-[[8-(3-amino-3-oxoprop-1-enyl)-6-methoxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-4-yl]oxy]ethyl]benzoic acid
Names & synonyms
SCHEMBL10899045JQTYBPUYVWSDRB-UHFFFAOYSA-N5,10,11,11a-tetrahydro-9-[2-(4-carboxyphenyl)-ethoxy]-11-methoxy-8-methyl-5-oxo-1H-pyrrolo-[2,1-C][1,4]benzodiazepine-2-acrylamide
Database identifiers
- PubChem CID
- 53969719
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 865
Related reactions
1 records
Compound notes
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