Carnegine
PubChem CID: 22646
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| Compound Synonyms | Carnegine, Pectenine, Carnegin, Pectenin, 490-53-9, EOW70A27WK, CARNEGINE [MI], (.+/-.)-Pectenine, UNII-EOW70A27WK, (+/-)-CARNEGINE, (+/-)-PECTENINE, (+/-)-CARNEGIN, (+/-)-PECTENIN, Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1,2-dimethyl-, (.+/-.)-, Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1,2-dimethyl-, (+-)-1,2,3,4-Tetrahydro-6,7-dimethoxy-1,2-dimethylisoquinoline, Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1,2-dimethyl-, (+-)-, 6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline, SCHEMBL1760713, CHEMBL5272718, DTXSID30871689, 6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline, AKOS038481513, RTE3_000038, BCB03_000701, Q27277280, 6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline #, Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1,2-dimethyl-, (+/-)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))CCNC6C))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2CNCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H19NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2 |
| Inchi Key | HRSIPKSSEVRSPG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | carnegine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cOC |
| Compound Name | Carnegine |
| Exact Mass | 221.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 221.29 |
| 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/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3 |
| Smiles | CC1C2=CC(=C(C=C2CCN1C)OC)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 Arthrocnemum Macrostachyum (Plant) Rel Props:Reference:ISBN:9788185042145