[8-[3-(3,4-Dimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
PubChem CID: 3844445
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| Compound Synonyms | Subhirsine, [8-[3-(3,4-dimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate, 85412-77-7, [8,8'-(Carbonyl)bis(8-azabicyclo[3.2.1]octane)]-3,3'-diol bis(3,4-dimethoxybenzoate) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C1)C2C(C)C1C2CCC1CC(CC(C)C1CCCCC1)C2)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COcccccc6OC)))))C=O)OCCCCCCC7)N5C=O)NCCCC5CCC7)OC=O)cccccc6)OC)))OC |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2C(O)N1C2CCC1CC(OC(O)C1CCCCC1)C2)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-[3-(3,4-dimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40N2O9 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2C(=O)N1C2CCC1CC(OC(=O)c1ccccc1)C2)c1ccccc1 |
| Inchi Key | JAXWQXGHHUWAKY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | subhirsine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C(=O)N(C)C, cC(=O)OC, cOC |
| Compound Name | [8-[3-(3,4-Dimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate |
| Exact Mass | 608.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.273 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 608.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H40N2O9/c1-39-27-11-5-19(13-29(27)41-3)31(36)43-25-15-21-7-8-22(16-25)34(21)33(38)35-23-9-10-24(35)18-26(17-23)44-32(37)20-6-12-28(40-2)30(14-20)42-4/h5-6,11-14,21-26H,7-10,15-18H2,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3C(=O)N4C5CCC4CC(C5)OC(=O)C6=CC(=C(C=C6)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Prostratus (Plant) Rel Props:Reference:ISBN:9788172362133