Isoapocodeine hydrochloride
PubChem CID: 217213
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| Compound Synonyms | Isoapocodeine hydrochloride, 38322-41-7, 10-Hydroxy-11-methoxyaporphine hydrochloride, (R)-5,6,6a,7-Tetrahydro-11-methoxy-6-methyl-4H-dibenzo(de,g)quinolin-10-ol hydrochloride, 4H-Dibenzo(de,g)quinolin-10-ol, 5,6,6a,7-tetrahydro-11-methoxy-6-methyl-, hydrochloride, (R)-, DTXSID70959238, 11-Methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol--hydrogen chloride (1/1) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccO)cccc6-cccccc6[C@@H]C%10)NC)CC6.Cl |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aR)-11-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20ClNO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Inchi Key | DDUUROFDEOZAKA-PFEQFJNWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-hydroxy-1-methoxyaporphine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, Cl, cO, cOC |
| Compound Name | Isoapocodeine hydrochloride |
| Exact Mass | 317.118 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.118 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 317.8 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H19NO2.ClH/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(20)18(21-2)17(12)13, /h3-7,14,20H,8-10H2,1-2H3, 1H/t14-, /m1./s1 |
| Smiles | CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)OC.Cl |
| 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 Nelumbo Nucifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279