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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14346
CHEMBL14346
Compound Name 1,2,3,4-TETRAHYDROISOQUINOLINE
ChEMBL Synonyms 1,2,3,4-Tetrahydro-Isoquinoline | 1,2,3,4-Tetrahydroisoquinoline
Max Phase 0
Trade Names
Molecular Formula C9H11N

Additional synonyms for CHEMBL14346 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1Cc2ccccc2CN1
Standard InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
Standard InChI Key UWYZHKAOTLEWKK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14346

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
133.2 133.0891 1.33 0 12.03 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.66 1.66 -.55 1 10 0.56

Structural Alerts

There are no structural alerts for CHEMBL14346

Compound Cross References

ChemSpider ChemSpider:UWYZHKAOTLEWKK-UHFFFAOYSA-N
PubChem SID: 144207572 SID: 17389486
Wikipedia Tetrahydroisoquinoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14346



ACToR 91-21-4
BindingDB 13016
Brenda 4460
ChEBI 125498
eMolecules 532104
EPA CompTox Dashboard DTXSID6026115
FDA SRS 56W89FBX3E
Human Metabolome Database HMDB0012489
IBM Patent System 09ED20BE1B685422BF70CD0980B8EF96
LINCS LSM-37002
Mcule MCULE-1879569263
MolPort MolPort-001-004-175
Nikkaji J4.337K
NMRShiftDB 10016184
PDBe 2CK
PubChem 7046
PubChem: Thomson Pharma 15219017
SureChEMBL SCHEMBL19085
ZINC ZINC000003860771

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