Cabucraline
PubChem CID: 5477999
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| Compound Synonyms | NSC374524, CABUCRALINE, NSC-374524 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC1CC2C3CC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)CCCCCC6CCN6C/C/%10=CC)))))))cccccc6N9C))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CC2C3NC1CCCCC14 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (13Z)-13-ethylidene-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CC2C3Nc1ccccc14 |
| Inchi Key | YNZQTHCMRFWODK-WLRTZDKTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cabucraline |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cN(C)C, cOC |
| Compound Name | Cabucraline |
| Exact Mass | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28N2O3/c1-5-13-12-24-9-8-22-16-7-6-14(26-3)10-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)27-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5+ |
| Smiles | C/C=C/1\CN2CCC34C(C1CC2C3N(C5=C4C=CC(=C5)OC)C)C(=O)OC |
| 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 Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145