Parfumidine
PubChem CID: 171390257
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| Compound Synonyms | Parfumidine, (+)-Parfumidine, A2Q2LHC6MA, (1'S)-3',4'-Dihydro-6',7'-dimethoxy-2'-methylspiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8(6H)-one, 31225-67-9, Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8(6H)-one, 3',4'-dihydro-6',7'-dimethoxy-2'-methyl-, (1'S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2C(CCC3CCCC32)CC12CCCC1CCCCC12 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccccc6OC))))CCN[C@@]6CccC5=O))cOCOc5cc9)))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1C2C(CCC3OCOC32)CC12NCCC1CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO5 |
| Scaffold Graph Node Bond Level | O=C1c2c(ccc3c2OCO3)CC12NCCc1ccccc12 |
| Inchi Key | PSBYWDSXDKNYKB-NRFANRHFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | parfumidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(C)=O, cOC |
| Compound Name | Parfumidine |
| Exact Mass | 367.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 367.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H21NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9H,6-7,10-11H2,1-3H3/t21-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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