(13aR)-12-ethenyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
PubChem CID: 10853265
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6cc%10O))))CccC6=O))cncc6C=C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CNCCC2CC2C3CCCCC3CCN12 |
| Classyfire Subclass | Naphthyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aR)-12-ethenyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18N2O3 |
| Scaffold Graph Node Bond Level | O=C1c2cnccc2CC2c3ccccc3CCN12 |
| Inchi Key | JWDQRUUCHPMNSY-MRXNPFEDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | alangimaridine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)N(C)C, cC=C, cO, cOC, cnc |
| Compound Name | (13aR)-12-ethenyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one |
| Exact Mass | 322.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.132 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H18N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6,8-10,16,22H,1,4-5,7H2,2H3/t16-/m1/s1 |
| Smiles | COC1=C(C=C2[C@H]3CC4=C(C=NC=C4C=C)C(=O)N3CCC2=C1)O |
| 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 Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042138