1-Benzylisoquinoline
PubChem CID: 23345
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| Compound Synonyms | 1-Benzylisoquinoline, 6907-59-1, Benzylisoquinoline, Isoquinoline, 1-benzyl-, Isoquinoline, 1-(phenylmethyl)-, UF5CSU3HA6, DTXSID90219124, 1-(PHENYLMETHYL)ISOQUINOLINE, 1-benzyl-isoquinoline, UNII-UF5CSU3HA6, SCHEMBL232662, DTXCID10141615, AKOS015919234, Q1770428 |
|---|---|
| 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(CC2CCCC3CCCCC32)CC1 |
| Deep Smiles | cccccc6))Ccncccc6cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-benzylisoquinoline |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H13N |
| Scaffold Graph Node Bond Level | c1ccc(Cc2nccc3ccccc23)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZTUINVRJSCOIR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0625 |
| Logs | -4.465 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.643 |
| Synonyms | Benzyl isoquinoline, Benzyl isoquinolines, Benzyl-isoquinoline, Benzyl-isoquinolines, Benzylisoquinoline, Benzylisoquinolines, Bis benzyl isoquinoline, Bis benzyl isoquinolines, Bis benzylisoquinoline, Bis benzylisoquinolines, Bis-benzyl-isoquinoline, Bis-benzyl-isoquinolines, Bis-benzylisoquinolines, Bisbenzylisoquinolines, Bis-benzylisoquinoline, Bisbenzylisoquinoline, 1-benzylisoquinoline, benzylisoquinoline |
| Esol Class | Moderately soluble |
| Functional Groups | cnc |
| Compound Name | 1-Benzylisoquinoline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 219.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.105 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 219.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.321849988235294 |
| Inchi | InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2 |
| Smiles | C1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzylisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1236862 - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Pedunculatum (Plant) Rel Props:Reference:ISBN:9788172363093