DL-N-Norarmepavine
PubChem CID: 317405
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| Compound Synonyms | dl-N-Norarmepavine, Norarmepavine, CHEMBL510363, DTXSID70312041, 6392-40-1, 3195-01-5, NSC249178, MLS000574923, SCHEMBL13184886, DTXCID70263165, NKBBUUNAVOMVER-UHFFFAOYSA-N, HMS2225E11, HMS3340I12, BDBM50013286, NSC-249178, SMR000156282, AE-508/36400046, 4-[(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl]phenol, 4-[(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl]phenol #, Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1.beta.-(4-hydroxybenzyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCNCCc6cc%10OC))))))))Ccccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P43140, Q194T2, P00811, P84022, O75496, Q9NUW8, O42275, P81908, P22303, P06276, P05067 |
| Iupac Name | 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT439 |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO3 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKBBUUNAVOMVER-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.399 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.301 |
| Synonyms | n-norarmepavine |
| Esol Class | Soluble |
| Functional Groups | CNC, cO, cOC |
| Compound Name | DL-N-Norarmepavine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.662730363636364 |
| Inchi | InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3 |
| Smiles | COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all