(E)-4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)but-3-en-2-ol
PubChem CID: 101528293
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccccc/C=C/CO)C))))ccc6cc%10OC)))))CCNC6)CCC5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CN3CCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)but-3-en-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H27NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c(ccc2c1)CN1CCCC1C3 |
| Inchi Key | HIVKDOZRSFLVCE-VOTSOKGWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | vincetene |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, c/C=C/C, cOC |
| Compound Name | (E)-4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)but-3-en-2-ol |
| Exact Mass | 353.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 353.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h6-7,9-10,12,14,17,24H,4-5,8,11,13H2,1-3H3/b7-6+ |
| Smiles | CC(/C=C/C1=C2CN3CCCC3CC2=C4C=C(C(=CC4=C1)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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