Methyl 7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
PubChem CID: 5319994
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| Compound Synonyms | SCHEMBL15384563 |
|---|---|
| Topological Polar Surface Area | 63.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SDFSXHNINVZAOL-UHFFFAOYSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.649 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.842 |
| Compound Name | Methyl 7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6156512666666676 |
| Inchi | InChI=1S/C21H24N2O4/c1-25-13-3-4-18-16(7-13)14-5-6-23-9-12-10-27-11-17(21(24)26-2)15(12)8-19(23)20(14)22-18/h3-4,7,11-12,15,19,22H,5-6,8-10H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)NC3=C2CCN4C3CC5C(C4)COC=C5C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients