Tetrahydrorhombifoline
PubChem CID: 15511175
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| Compound Synonyms | Tetrahydrorhombifoline, 3382-84-1, 1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 3-(3-butenyl)decahydro-, (1S-(1alpha,5alpha,11aalpha))-, (1S,2R,9R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one, tetrahydrorombifoline, (1S,2R,9R)-11-but-3-enyl-7,11-diazatricyclo(7.3.1.02,7)tridecan-6-one, CHEMBL460224, HY-N12343, DA-68077, CS-0898481, NS00094234 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CCCC(C3)CC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C=CCCNC[C@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1CCCC2C3CNCC(C3)CN12 |
| Classyfire Subclass | Quinolizidinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,9R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24N2O |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CNCC(C3)CN12 |
| Inchi Key | OKTIETCHYDTVGN-HZSPNIEDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tetrahydrorhombifoline |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)N(C)C, CN(C)C |
| Compound Name | Tetrahydrorhombifoline |
| Exact Mass | 248.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,12-14H,1,3-11H2/t12-,13+,14-/m1/s1 |
| Smiles | C=CCCN1C[C@H]2C[C@@H](C1)[C@H]3CCCC(=O)N3C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| 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