Echitamine hydrochloride
PubChem CID: 3000633
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| Compound Synonyms | NSC72119, Echitamine hydrochloride, NSC-72119, Methyl 16-(methoxymethylene)-2-oxocorynoxan-17-oate hydrochloride, methyl (Z)-2-(6-ethyl-2'-oxo-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]-7-yl)-3-methoxy-prop-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CCC1CCCCC12 |
| Np Classifier Class | Corynanthe type, Simple oxindole alkaloids |
| Deep Smiles | CO/C=C/CCCNCC6CC))))CCC5C=O)Ncc5cccc6)))))))))))))))C=O)OC.Cl |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CCN1CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-2-(6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H29ClN2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CCN1CCCCC12 |
| Inchi Key | YZEHFWIJWUTTOF-UNVLYCKESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | echitamine hydrochloride |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO/C=C(/C)C(=O)OC, Cl, cNC(C)=O |
| Compound Name | Echitamine hydrochloride |
| Exact Mass | 420.182 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.182 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.9 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28N2O4.ClH/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3, /h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26), 1H/b16-13-, |
| Smiles | CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O.Cl |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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