[(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 6427219
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| Compound Synonyms | MFZPBYKYOUMGKA-RUKNOJSZSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C2CCCCC2C2CC3C(C)CCCC3C1C2 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=COCNCCCC[C@H]6CCC%10[C@H]CCCC=O)N6C%10))))))))))))))))))/C=C/cccccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C2CC(CN3C(O)CCCC23)C2CCCCN21 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C24H30N2O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2CC(CN3C(=O)CCCC23)C2CCCCN21 |
| Inchi Key | MFZPBYKYOUMGKA-RUKNOJSZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | trans-13-cinnamoyloxylupanine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, c/C=C/C(=O)OC(C)N(C)C |
| Compound Name | [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Exact Mass | 394.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| 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/C24H30N2O3/c27-22-11-6-10-21-19-15-18(16-26(21)22)20-9-4-5-14-25(20)24(19)29-23(28)13-12-17-7-2-1-3-8-17/h1-3,7-8,12-13,18-21,24H,4-6,9-11,14-16H2/b13-12+/t18?,19?,20-,21+,24?/m0/s1 |
| Smiles | C1CCN2[C@@H](C1)C3CC(C2OC(=O)/C=C/C4=CC=CC=C4)[C@H]5CCCC(=O)N5C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lupinus Angustifolius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729