12-Methoxyvoaphylline
PubChem CID: 13342867
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| Compound Synonyms | 12-methoxyvoaphylline |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31 |
| Np Classifier Class | Iboga type |
| Deep Smiles | COCCc[nH]ccc5CCNC[C@]%12CC))[C@@H]O[C@@H]3C7))))))))))cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quebrachamine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (15S,16S,18R)-15-ethyl-14-methoxy-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CCC1CN(CC3)CC2OC12 |
| Inchi Key | SJTDSAMPXFCOBV-XUBOLADHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 12-methoxyvoaphylline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC, C[C@H]1O[C@H]1C, c[nH]c |
| Compound Name | 12-Methoxyvoaphylline |
| Exact Mass | 326.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26N2O2/c1-3-20-12-22(11-17-19(20)24-17)9-8-14-13-6-4-5-7-15(13)21-16(14)10-18(20)23-2/h4-7,17-19,21H,3,8-12H2,1-2H3/t17-,18?,19-,20+/m1/s1 |
| Smiles | CC[C@]12CN(CCC3=C(CC1OC)NC4=CC=CC=C34)C[C@@H]5[C@H]2O5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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