4,5-Dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one
PubChem CID: 10401363
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2CCCC3CCC1C32 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))c=O)ncc6cccc6cc9 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2C2CCCC3CCN1C32 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H13NO3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2c2cccc3ccn1c32 |
| Inchi Key | QCFCSXRONIUIKL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pratosine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, cn(c)c |
| Compound Name | 4,5-Dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,10,12(16),13-heptaen-8-one |
| Exact Mass | 279.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 279.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H13NO3/c1-20-14-8-12-11-5-3-4-10-6-7-18(16(10)11)17(19)13(12)9-15(14)21-2/h3-9H,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C3=CC=CC4=C3N(C2=O)C=C4)OC |
| 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 Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140