3-(2-Oxopropyl)coronaridine
PubChem CID: 154814119
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-(2-Oxopropyl)coronaridine, 39967-45-8, CHEMBL4645050, AKOS040734956, Methyl (1S,15S,17S,18S)-17-ethyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 62.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,15S,17S,18S)-17-ethyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C24H30N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMPABASQXRRHQB-IZTCQAHZSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.571 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.879 |
| Compound Name | 3-(2-Oxopropyl)coronaridine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.239448172413793 |
| Inchi | InChI=1S/C24H30N2O3/c1-4-15-12-16-13-24(23(28)29-3)21-18(17-7-5-6-8-19(17)25-21)9-10-26(22(15)24)20(16)11-14(2)27/h5-8,15-16,20,22,25H,4,9-13H2,1-3H3/t15-,16-,20?,22-,24+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2CC(=O)C)CCC4=C3NC5=CC=CC=C45)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients