[(1R,9S,11S,12Z)-12-Ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraen-18-yl]methanol
PubChem CID: 14526586
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| Compound Synonyms | [(1R,9S,11S,12Z)-12-Ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraen-18-yl]methanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CCC1CC23CC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=CCNCC[C@@][C@@]5C[C@@H]9C=C6)CO)))))Ncc5cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CCC1CC23NC1CCCCC14 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,9S,11S,12Z)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraen-18-yl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34C=CC1CC23Nc1ccccc14 |
| Inchi Key | HICMXDKNSCMBDU-YLTHFTGLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | minfiensine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC(C)=CC, CO, cN[C@](C)(C)N(C)C |
| Compound Name | [(1R,9S,11S,12Z)-12-Ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraen-18-yl]methanol |
| Exact Mass | 294.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22N2O/c1-2-13-11-21-8-7-18-9-14(12-22)15(13)10-19(18,21)20-17-6-4-3-5-16(17)18/h2-6,9,15,20,22H,7-8,10-12H2,1H3/b13-2+/t15-,18+,19-/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@@]34[C@@]2(C[C@@H]1C(=C3)CO)NC5=CC=CC=C45 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788172361150