Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8(6H)-one, 3',4'-dihydro-7'-hydroxy-6'-methoxy-2'-methyl-
PubChem CID: 376403
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| Compound Synonyms | NSC657309, 56297-73-5, Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8(6H)-one, 3',4'-dihydro-7'-hydroxy-6'-methoxy-2'-methyl-, Compound NP-014205, ACon1_001596, DTXSID50971736, AKOS040738893, NSC-657309, NCGC00180342-02, NCI60_019843, BRD-A12847272-001-01-6, 7'-Hydroxy-6'-methoxy-2'-methyl-3',4'-dihydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-8(6H)-one, 7-hydroxy-6-methoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHNUBWYOIHCGFN-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.015 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.905 |
| Compound Name | Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8(6H)-one, 3',4'-dihydro-7'-hydroxy-6'-methoxy-2'-methyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.057857261538462 |
| Inchi | InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fumaria Schleicheri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients