(1R,9S,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene
PubChem CID: 101104094
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 15.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)C3 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | C[C@@H][C@@]CCCN[C@@H]6[C@@][C@@]9CC%10))Ncc5cccc6))))))))CC5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,9S,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC13CCC4(CCCN5CCC21C54)C3 |
| Inchi Key | ZMNQOAJDBCBZSX-FLTXXLLZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tuboxenine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cNC |
| Compound Name | (1R,9S,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene |
| Exact Mass | 280.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.194 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24N2/c1-13-17-7-4-11-21-12-10-18(16(17)21)14-5-2-3-6-15(14)20-19(13,18)9-8-17/h2-3,5-6,13,16,20H,4,7-12H2,1H3/t13-,16-,17-,18+,19-/m0/s1 |
| Smiles | C[C@H]1[C@@]23CCCN4[C@@H]2[C@@]5([C@@]1(CC3)NC6=CC=CC=C65)CC4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042114