Methyl 12-(1-hydroxypropan-2-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID: 5317005
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 12-(1-hydroxypropan-2-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHXATGWZFXQDLS-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Methyl 12-(1-hydroxypropan-2-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.380759230769231 |
| Inchi | InChI=1S/C21H26N2O3/c1-12(11-24)14-10-23-8-7-21-15-5-3-4-6-16(15)22-19(21)18(20(25)26-2)13(14)9-17(21)23/h3-6,12-14,17,22,24H,7-11H2,1-2H3 |
| Smiles | CC(CO)C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients