2-Methoxyruteacaprine
PubChem CID: 135427256
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| Compound Synonyms | 2-Methoxyruteacaprine, CHEMBL312248, 2-Methoxyrutecarprine, BDBM50131043, 2-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 | 18-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1603, NPT208, NPT1604 |
| Xlogp | 3.0 |
| Molecular Formula | C19H15N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDYVBLKLNUFKBD-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -5.781 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.516 |
| Compound Name | 2-Methoxyruteacaprine |
| 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/c1-24-11-6-7-14-16(10-11)21-18-17-13(8-9-22(18)19(14)23)12-4-2-3-5-15(12)20-17/h2-7,10,20H,8-9H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)C(=O)N3CCC4=C(C3=N2)NC5=CC=CC=C45 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oricia Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients