5H-2-Pyrindin-6-ol, 6,7-dihydro-7-methyl-, (6R-cis)-
PubChem CID: 56842090
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| Compound Synonyms | Venoterpine, 17948-42-4, 5H-2-Pyrindin-6-ol, 6,7-dihydro-7-methyl-, (6R-cis)-, (6R,7S)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-ol, DTXSID00170813, (6R-cis)-6,7-Dihydro-7-methyl-5H-2-pyrindin-6-ol, (6R,7S)-7-methyl-6,7-dihydro-5H-cyclopenta(c)pyridin-6-ol, starbld0002897, DTXCID4093304, AKOS032948954 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 33.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | O[C@@H]Ccc[C@@H]5C))cncc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CC2CCNCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7S)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H11NO |
| Scaffold Graph Node Bond Level | c1cc2c(cn1)CCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOIGOIPHPUCFOB-IMTBSYHQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | 0.167 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.817 |
| Synonyms | gentialutine, isogentialutine, venoterpine |
| Esol Class | Very soluble |
| Functional Groups | CO, cnc |
| Compound Name | 5H-2-Pyrindin-6-ol, 6,7-dihydro-7-methyl-, (6R-cis)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 149.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 149.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 149.19 |
| 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 |
| Esol | -1.7104329636363633 |
| Inchi | InChI=1S/C9H11NO/c1-6-8-5-10-3-2-7(8)4-9(6)11/h2-3,5-6,9,11H,4H2,1H3/t6-,9+/m0/s1 |
| Smiles | C[C@@H]1[C@@H](CC2=C1C=NC=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
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