N-((5alpha,6beta,6aalpha)-3-methoxy-6-methyl-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinolin-5-yl)benzamide

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@@H]1N2C(=O)c2c1cccc2)C, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@@H]1N2C(=O)c2c1cccc2)C The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-33491 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 239.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations