(1R,12R)-1-methyl-3,13,21,23-tetrazahexacyclo[10.10.2.02,10.04,9.013,22.015,20]tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-dione
PubChem CID: 162866088
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-1-methyl-3,13,21,23-tetrazahexacyclo[10.10.2.02,10.04,9.013,22.015,20]tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H16N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLBVVGKVADHTHK-IIBYNOLFSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.144 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.463 |
| Compound Name | (1R,12R)-1-methyl-3,13,21,23-tetrazahexacyclo[10.10.2.02,10.04,9.013,22.015,20]tetracosa-2(10),4,6,8,15,17,19,21-octaene-14,24-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.127 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.901327740740741 |
| Inchi | InChI=1S/C21H16N4O2/c1-21-17-13(11-6-2-4-8-14(11)22-17)10-16(18(26)24-21)25-19(27)12-7-3-5-9-15(12)23-20(21)25/h2-9,16,22H,10H2,1H3,(H,24,26)/t16-,21-/m1/s1 |
| Smiles | C[C@]12C3=C(C[C@H](C(=O)N1)N4C2=NC5=CC=CC=C5C4=O)C6=CC=CC=C6N3 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients