7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
PubChem CID: 5318870
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| Compound Synonyms | SCHEMBL23880685 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21 |
| Np Classifier Class | Carboline alkaloids, Carbazole alkaloids |
| Deep Smiles | COccnccc6cccccc6[nH]9)))))))))CCCCc[n+]6ccOC))cc6[nH]cc5cccc6.[Cl-] |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium, chloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H25ClN4O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12 |
| Inchi Key | YGIXEKZBQFKWME-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | picrasidine g |
| Esol Class | Poorly soluble |
| Functional Groups | [Cl-], cOC, c[n+](c)C, c[nH]c, cnc |
| Compound Name | 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium, chloride |
| Exact Mass | 484.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 485.0 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H24N4O2.ClH/c1-33-22-14-29-27(28-24(22)16-8-3-6-11-19(16)31-28)21-13-7-12-20-26-25(23(34-2)15-32(20)21)17-9-4-5-10-18(17)30-26, /h3-6,8-11,14-15,21H,7,12-13H2,1-2H3,(H,29,31), 1H |
| Smiles | COC1=CN=C(C2=C1C3=CC=CC=C3N2)C4CCCC5=[N+]4C=C(C6=C5NC7=CC=CC=C76)OC.[Cl-] |
| 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 Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Reference:ISBN:9788172362461