1,2,3,4-Tetrahydroisoquinoline
PubChem CID: 7046
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| Compound Synonyms | 1,2,3,4-Tetrahydroisoquinoline, 91-21-4, Tetrahydroisoquinoline, 1,2,3,4-Tetrahydro-isoquinoline, ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-, MFCD00006896, EINECS 202-050-0, 1,2,3,4-Tetrahydro-2-isoquinoline, NSC 15312, 3,4-dihydro-1H-isoquinoline, 1,2,3,4-Tetrahydro-2-azanaphthalene, BRN 0116156, DTXSID6026115, AI3-15931, 1,2,3,4-Tetrahydro isoquinoline, NSC-15312, UNII-56W89FBX3E, CHEMBL14346, 56W89FBX3E, DTXCID106115, EC 202-050-0, 5-20-06-00320 (Beilstein Handbook Reference), tetrahydro-isoquinoline, ((1R,3S)-2-benzyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl)diphenylmethanol, {(1R,3S)-2-benzyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl}diphenylmethanol, 1,2,3,4-Tetrahydro-2-azanaphthalene, 1,2,3,4-Tetrahydro-2-isoquinoline, 1,2,3,4-Tetrahydroisoquinoline, 3,4-Dihydro-1H-isoquinoline, NSC 15312, , tetrahyroisoquinoline, THIQ 6, racemic tetrahydroisoquinoline, SCHEMBL19085, WLN: T66 CMT&J, 1,3,4-Tetrahydroisoquinoline, 1,2,3,4-Tetrahydroleucoline, 3,4-dihydro-1 H-isoquinoline, 1,2,3,4 Tetrahydroisoquinoline, 1,2,3,4-tetrahydroisochinoline, 1,2.3.4-tetrahydroisoquinoline, BDBM13016, CHEBI:125498, 1,2,3,4- Tetrahydroisoquinoline, 1,2,3,4-?Tetrahydroisoquinoline, 1,2,3,4-tetra-hydroisoquinoline, Isoquinoline, 1,2,3,4tetrahydro, 1,2,3,4,-tetrahydro-isoquinoline, NSC15312, Tox21_200374, 1, 2, 3, 4-tetrahydroisoquinoline, STL182848, 1, 2, 3, 4 Tetrahydroisoquinoline, 1, 2, 3, 4-tetrahydro-isoquinoline, AKOS000119066, CS-W002013, 1,2,3,4-Tetrahydroisoquinoline, 95%, CAS-91-21-4, NCGC00091283-01, NCGC00091283-02, NCGC00257928-01, SY001156, TS-01726, DB-005616, NS00008017, T1676, EN300-18301, L001004, Q411677, BRD-K18436203-001-01-4, Z57834231, F2190-0352, 1 pound not2 pound not3 pound not4-Tetrahydro-isoquinoline, (1R,3S)-Methyl 2-benzyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate, 2CK |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | NCCccC6)cccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Description | Tetrahydroisoquinoline is a secondary amine with the chemical formula C9H11N.Like other secondary amines, tetrahydroisoquinoline can be oxidized to the corresponding nitrone using hydrogen peroxide, catalyzed by selenium dioxide.The tetrahydroisoquinoline skeleton is commonly encountered in pharmaceutical drugs, notably quaternary ammonium muscle relaxants. Tetrahydroisoquinoline derivatives may be formed in the body as metabolites of some drugs, and this was once thought to be involved in the development of alcoholism.This theory has now been discredited and is no longer generally accepted by the scientific community, but endogenous production of neurotoxic tetrahydroisoquinoline derivatives such as norsalsolinol continue to be investigated as possible causes for some conditions such as Parkinson's disease.{from wiki) [HMDB] |
| Scaffold Graph Node Level | C1CCC2CNCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10938, P11086, P22909, P21397, P27338, P19327, P23977, P03372, P16070, P15379 |
| Iupac Name | 1,2,3,4-tetrahydroisoquinoline |
| Prediction Hob | 1.0 |
| Class | Tetrahydroisoquinolines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT261, NPT582, NPT1529, NPT6527 |
| Xlogp | 1.6 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H11N |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWYZHKAOTLEWKK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.216 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.155 |
| Synonyms | 1,2,3,4-Tetrahydro-2-azanaphthalene, 1,2,3,4-Tetrahydro-2-isoquinoline, 1,2,3,4-Tetrahydroisoquinoline, 1,2,3,4-Tetrahydroleucoline, Tetrahydroisoquinoline, 1234-Tetrahydroisoquinoline, 1234-tetrahydro-Isoquinoline, 1,2,3,4-tetrahydro-2-Azanaphthalene, 1,2,3,4-tetrahydro-2-Isoquinoline, HCL OF 1,2,3,4-Tetrahydroisoquinoline, 3,4-Dihydro-1H-isoquinoline, tetrahydroisoquinoline |
| Esol Class | Soluble |
| Functional Groups | CNC |
| Compound Name | 1,2,3,4-Tetrahydroisoquinoline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 133.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 133.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 133.19 |
| Gi Absorption | False |
| 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 | -2.0989028 |
| Inchi | InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2 |
| Smiles | C1CNCC2=CC=CC=C21 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydroisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042138; Standardization of Single Drugs of Unani Medicine Part - V - 3. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all