Methyl 14-(hydroxymethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-19-carboxylate
PubChem CID: 73657079
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OCCccnccc6CCN%10CCcc6[nH]cc5cccc6)))))))))))))))C=O)OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3CNCCC3CC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 14-(hydroxymethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21N3O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1Cc2ccncc2CN1CC3 |
| Inchi Key | SIZFHMVDXZLUER-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cadamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cC(=O)OC, c[nH]c, cnc |
| Compound Name | Methyl 14-(hydroxymethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-19-carboxylate |
| Exact Mass | 363.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 363.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H21N3O3/c1-27-21(26)16-10-22-9-15-14(16)8-18-20-13(6-7-24(18)19(15)11-25)12-4-2-3-5-17(12)23-20/h2-5,9-10,18-19,23,25H,6-8,11H2,1H3 |
| Smiles | COC(=O)C1=C2CC3C4=C(CCN3C(C2=CN=C1)CO)C5=CC=CC=C5N4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Neonauclea Purpurea (Plant) Rel Props:Reference:ISBN:9788172361792