1,2,3,4-Tetrahydro-1-(p-(isopropylsulfonyl)phenyl)-6,7-dimethoxy-isoquinoline

HCID 30342

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Basic information

CAS: 20884-90-6
Standard SMILES: COc1cc2c(cc1OC)C(c1ccc(S(=O)(=O)C(C)C)cc1)NCC2
InChIKey: FMUVIFLFKIUPHK-UHFFFAOYSA-N
Molecular formula: C20H25NO4S
Average molar mass: 375.5 g/mol
Monoisotopic mass: 375.15042945

Names & identifiers

Preferred name: 1,2,3,4-Tetrahydro-1-(p-(isopropylsulfonyl)phenyl)-6,7-dimethoxy-isoquinoline
IUPAC: 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline
English name: 1,2,3,4-Tetrahydro-1-[4-(isopropylsulfonyl)phenyl]-6,7-dimethoxyisoquinoline
Molecular formula: C20H25NO4S
Molecular weight: 375.48

Names & synonyms

20884-90-61,2,3,4-Tetrahydro-1-(p-(isopropylsulfonyl)phenyl)-6,7-dimethoxy-isoquinolineNSC288747NSC 288747BRN 1510102DTXSID501384159NSC-288747ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-1-(p-(ISOPROPYLSULFONYL)PHENYL)-6,7-DIMETHOXY-1,2,3,4-Tetrahydro-1-[4-(isopropylsulfonyl)phenyl]-6,7-dimethoxyisoquinolineIsoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-[4-[(1-methylethyl)sulfonyl]phenyl]-

Database identifiers

CAS: 20884-90-6
PubChem CID: 30342
DTXSID: DTXSID501384159
Nikkaji: J94.694J

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 73 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 26
Formal charge: 0
Complexity: 551

Physicochemical properties

Boiling point: 541.2 · 541.2±50.0 °C(Predicted)
Density: 1.174 · 1.174±0.06 g/cm3(Predicted)
pka: 7.69 · 7.69±0.40(Predicted)

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