(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one
PubChem CID: 163191188
Connections displayed (default: 10).
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| Topological Polar Surface Area | 41.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H22N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBAPRWGDQPSCEH-AZKPJATDSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.386 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.048 |
| Compound Name | (1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.307247210526315 |
| Inchi | InChI=1S/C16H22N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,10-12,17H,2-3,6-9H2,1H3,(H,18,19)/t10-,11+,12-,16-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients