methyl 5-[(4S)-2-methyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pyridine-3-carboxylate
PubChem CID: 5320035
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 67.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 5-[(4S)-2-methyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pyridine-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H21N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIDAWANJVIEOJY-ITUIMRKVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.158 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.001 |
| Compound Name | methyl 5-[(4S)-2-methyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pyridine-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.698596511111112 |
| Inchi | InChI=1S/C21H21N3O3/c1-21-19-16(15-5-3-4-6-17(15)23-19)7-8-24(21)12-18(27-21)13-9-14(11-22-10-13)20(25)26-2/h3-6,9-11,18,23H,7-8,12H2,1-2H3/t18-,21?/m1/s1 |
| Smiles | CC12C3=C(CCN1C[C@@H](O2)C4=CC(=CN=C4)C(=O)OC)C5=CC=CC=C5N3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Diderrichii (Plant) Rel Props:Source_db:cmaup_ingredients