2-Acetyl-1,2,3,4-tetrahydro-6-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-7-methoxyisoquinoline
Basic information
- CAS
59839-39-3- Standard SMILES
COc1cc2c(cc1OCC(O)CNC(C)C)CCN(C(C)=O)C2- InChIKey
BMVPUDSSHJZURY-UHFFFAOYSA-N- Molecular formula
- C18H28N2O4
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.20490738
Names & identifiers
- Preferred name
- 2-Acetyl-1,2,3,4-tetrahydro-6-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-7-methoxyisoquinoline
- IUPAC
- 1-[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
- English name
- 2-acetyl-1,2,3,4-tetrahydro-6-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-7-methoxyisoquinoline
- Molecular formula
- C18H28N2O4
- Molecular weight
- 336.43
Names & synonyms
59839-39-32-ACETYL-1,2,3,4-TETRAHYDRO-6-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]-7-METHOXYISOQUINOLINE1-(6-(2-Hydroxy-3-(isopropylamino)propoxy)-7-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone2-Acetyl-1,2,3,4-tetrahydro-6-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-7-methoxyisoquinolineEINECS 261-950-1SCHEMBL11744301DTXSID90975238BMVPUDSSHJZURY-UHFFFAOYSA-NDB-313468NS000572801-[6-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}-7-methoxy-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-oneEthanone, 1-[3,4-dihydro-6-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-7-methoxy-2(1H)-isoquinolinyl]-
Database identifiers
- CAS
59839-39-3- PubChem CID
- 108396
- DTXSID
DTXSID90975238- EC Number
- 261-950-1
- Nikkaji
- J281.538I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 71 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 404
Physicochemical properties
- Boiling point
- 554.6 · 554.6±50.0 °C(Predicted)
- Density
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- pka
- 13.87 · 13.87±0.20(Predicted)
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Compound notes
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