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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1979576
CHEMBL1979576
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H22N2O2

Additional synonyms for CHEMBL1979576 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CC2(C=C)C3CC4OCC3C1C2C45C(=O)Nc6ccccc56
Standard InChI InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19 ...
Download InChI
Standard InChI Key NFYYATWFXNPTRM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1979576

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
322.4 322.1681 2.03 1 41.57 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.1 8.92 .85 -.63 1 24 0.8

Structural Alerts

There are 3 structural alerts for CHEMBL1979576. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NFYYATWFXNPTRM-UHFFFAOYSA-N
PubChem SID: 541971

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1979576



ACToR 509-15-9
eMolecules 6208823
IBM Patent System 5F1CA935DC1E5E11314DA3F2605C05CA
PubChem 279057
PubChem: Thomson Pharma 15420969
SureChEMBL SCHEMBL4279911

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NFYYATWFXNPTRM-UHFFFAOYSA-N spacer
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