Dichomine
PubChem CID: 5491776
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| Compound Synonyms | Dichomine, 89647-74-5, (13R,14R,16R)-14-ethyl-19-oxa-2,12-diazahexacyclo(12.4.1.112,16.01,9.03,8.09,13)icosa-3,5,7-triene, (13R,14R,16R)-14-ethyl-19-oxa-2,12-diazahexacyclo[12.4.1.112,16.01,9.03,8.09,13]icosa-3,5,7-triene, DTXSID901008915, 5H-2,4a-Ethano-1H-indolizino(1',8':3,4,5)furo- (2,3-b)indole,3a-ethyl-,3,3a,10,11,12ahexahydro-,(2S,3aR,4aS,9bR,12aR)-, 3a-Ethyl-2,3,3a,10,11,12a-hexahydro-1H,5H-2,4a-ethanoindolizino[1',8':3,4,5]furo[2,3-b]indole, 5H-2,4a-Ethano-1H-indolizino(1',8':3,4,5)furo-(2,3-b)indole,3a-ethyl-,3,3a,10,11,12ahexahydro-,(2S,3aR,4aS,9bR,12aR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 24.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC13CCC4CC5CCC21C5C(C4)C3 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CC[C@]C[C@H]CCCO7)C[C@H]8NC8)CC5))))ccN5)cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | C1CCC2C(C1)NC13CCC4CC(O1)C1N(CCC213)C4 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (13R,14R,16R)-14-ethyl-19-oxa-2,12-diazahexacyclo[12.4.1.112,16.01,9.03,8.09,13]icosa-3,5,7-triene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC13CCC4CC(O1)C1N(CCC213)C4 |
| Inchi Key | ROTSJIPMINPZNV-PQRBBVGTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dichomine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cNC(C)(C)OC |
| Compound Name | Dichomine |
| Exact Mass | 296.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24N2O/c1-2-17-11-13-7-8-19(22-17)18(9-10-21(12-13)16(17)18)14-5-3-4-6-15(14)20-19/h3-6,13,16,20H,2,7-12H2,1H3/t13-,16+,17-,18?,19?/m1/s1 |
| Smiles | CC[C@]12C[C@H]3CCC4(O1)C5([C@H]2N(C3)CC5)C6=CC=CC=C6N4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference:ISBN:9788185042114