Benzylisoquinolines
PubChem CID: 22169421
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| Compound Synonyms | 1,3-Dibenzylisoquinoline, 95226-65-6, DTXSID70623149, bisbenzylisoquinoline, Benzylisoquinolines, Bisbenzylisoquinolines, SCHEMBL1682210, DTXCID20573903 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CC3CCCCC3C(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids |
| Deep Smiles | cccccc6))CcncCcccccc6)))))))ccc6)cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | C1CCC(CC2CC3CCCCC3C(CC3CCCCC3)N2)CC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dibenzylisoquinoline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H19N |
| Scaffold Graph Node Bond Level | c1ccc(Cc2cc3ccccc3c(Cc3ccccc3)n2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJWWOUUGCAPHOV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0869565217391304 |
| Logs | -6.401 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.458 |
| Synonyms | bisbenzylisoquinoline |
| Esol Class | Moderately soluble |
| Functional Groups | cnc |
| Compound Name | Benzylisoquinolines |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.152 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 309.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.965287733333333 |
| Inchi | InChI=1S/C23H19N/c1-3-9-18(10-4-1)15-21-17-20-13-7-8-14-22(20)23(24-21)16-19-11-5-2-6-12-19/h1-14,17H,15-16H2 |
| Smiles | C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C(=N2)CC4=CC=CC=C4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
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