IngredientID 69492
8-(5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-6(8H)-one
C20H17NO6
Relationship Network
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Ingredient: 1Target: 3Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 69492
- Core Entity Id
- 132141
- Source Entity Count
- 1
- Preferred Name
- 8-(5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-6(8H)-one
- Name En
- Pubchem Id
- 131859089
- Smiles Canonical
- CN1CCC2=CC3=C(C=C2C1C4C5=C(C=CC6=C5OCO6)C(=O)O4)OCO3
- Molecular Formula
- C20H17NO6
- Molecular Weight
- 367.1100
- Inchikey
- WCVZJMDEUJBTHD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)19-16-11(20(22)27-19)2-3-13-18(16)26-9-23-13/h2-3,6-7,17,19H,4-5,8-9H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.6000
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 66.5000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-(5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-6(8H)-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
8-(5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-6(8H)-one
Itcmdb Generated
ITX-INGREDIENT-CBAD50B9B53A
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
367.110
Molecular Formula
C20H17NO6
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.718