Abanoquil
Basic information
- CAS
90402-40-7- Standard SMILES
COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2- InChIKey
ANZIISNSHPKVRV-UHFFFAOYSA-N- Molecular formula
- C22H25N3O4
- Average molar mass
- 395.5 g/mol
- Monoisotopic mass
- 395.18450629
Overview
Abanoquil is a small molecule drug. Abanoquil has a monoisotopic molecular weight of 395.18 Da.
Names & identifiers
- Preferred name
- Abanoquil
- IUPAC
- 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinolin-4-amine
- English name
- 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxy-quinolin-4-amine
- Molecular formula
- C22H25N3O4
- Molecular weight
- 395.45
Names & synonyms
Abanoquil90402-40-7abanoquiloF738MWY53LDTXSID40238163abanoquilumRefChem:108477DTXCID60160654UK-520464-Amino-6,7-dimethoxy-2-(1,2,3,4-tetrahydro-6,7-dimethoxyisoquinol-2-yl)quinoline methanesulfonateabanoquil mesilate2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinolin-4-amine
Show more names
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxy-quinolin-4-amine4-Quinolinamine, 2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-6,7-dimethoxy-2-(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-yl)-6,7-dimethoxyquinoline-4-amine4-Amino-6,7-dimethoxy-2-[(1,2,3,4-tetrahydro-6,7-dimethoxyisoquinolin)-2-yl]quinoline
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1h)-yl)-6,7-dimethoxyquinolin-4-amineCHEMBL324090Abanoquil [INN:BAN]4-Amino-2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolyl)-6,7-dimethoxyquinolineUNII-F738MWY53LABANOQUIL [INN]SCHEMBL528781orb1701300
Database identifiers
- CAS
90402-40-7- PubChem CID
- 164089
- DTXSID
DTXSID40238163- ChEMBL
CHEMBL324090- UNII
- F738MWY53L
- Nikkaji
- J355.445G
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 79.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 538
Physicochemical properties
- Melting point
- 229 · 229-230 °C
- Boiling point
- 630.3 · 630.3±55.0 °C(Predicted)
- Density
- 1.246 · 1.246±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- pka
- 9.3 · 9.30±0.61(Predicted)
- form
- Solid
- color
- Off-white to light yellow
- FDA UNII
- 738 MWY53L · F738MWY53L
Chemistry & industry
Applications
UsesAbanoquil (U-K52046), an potent and selective α-1 adrenoceptor antagonist, is an anti-arrhythmic agent. Abanoquil can be used for erectile dysfunction research[1][2].
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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