11-Methoxyrutecarprine
PubChem CID: 378228
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| Compound Synonyms | CHEMBL312149, NSC660031, 11-Methoxyrutecarprine, BDBM50131049, NSC-660031, NCI60_021078, 11-Methoxy-8,13-dihydro-7H-indolo[2'',3'':3,4]pyrido[2,1-b]quinazolin-5-one |
|---|---|
| Topological Polar Surface Area | 57.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1603, NPT208, NPT1604, NPT273 |
| Xlogp | 3.0 |
| Molecular Formula | C19H15N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POMASUJAYQAJQZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -5.963 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.489 |
| Compound Name | 11-Methoxyrutecarprine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 317.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 317.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.822190933333333 |
| Inchi | InChI=1S/C19H15N3O2/c1-24-11-6-7-12-13-8-9-22-18(17(13)20-16(12)10-11)21-15-5-3-2-4-14(15)19(22)23/h2-7,10,20H,8-9H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(N2)C4=NC5=CC=CC=C5C(=O)N4CC3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients