rac-N-((2R,3S,4S)-3-methyl-6-oxo-2-phenyl-2,3,4,6-tetrahydropyrido[2,1-a]isoindol-4-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/C26H22N2O2/c1-17-22(18-10-4-2-5-11-18)16-23-20-14-8-9-15-21(20)26(30)28(23)24(17)27-25(29)19-12-6-3-7-13-19/h2-17,22,24H,1H3,(H,27,29)/t17-,22+,24-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: O=C(c1ccccc1)N[C@@H]1[C@@H](C)[C@@H](C=C2N1C(=O)c1c2cccc1)c1ccccc1, 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]:

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-45746

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 237.5 - 238.2 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

CHMO:0002399 | 1H--13C heteronuclear multiple quantum coherence (13C-1H HMQC)

CHMO:0001007 | thin-layer chromatography (TLC)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

CHMO:0001151 | 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)

CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)

CHMO:0000498 | high-resolution mass spectrometry (HRMS)

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