chempirical

1-[(3,4-Dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxyisoquinoline

C20H23NO4CAS 6957-27-3341.41 g/mol

Open in Covalent MOL file
ONOOO
EtherImine

Properties

Molecular formula
C20H23NO4
Molar mass
341.41 g/mol
Exact mass
341.1627 Da
Melting point
98–99 °C
logP
3.31Crippen estimate
Polar surface area
49.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
6957-27-3
SMILES
COc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC
InChIKey
UCJDFFOXXPPGLJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H23NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12H,7-9H2,1-4H3

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Names and synonyms

10 names
  • Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-
  • Isoquinoline, 3,4-dihydro-6,7-dimethoxy-1-veratryl-
  • 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
  • 1-(3,4-Dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxyisoquinoline
  • 3,4-Dihydropapaverine
  • Paverin
  • Dihydropapaverine
  • NSC 66154
  • 1-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
  • 1-((3,4-Dimethoxyphenyl)methyl)-3,4-dihydro-6,7-dimethoxyisoquinoline

Work with 1-[(3,4-Dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxyisoquinoline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(3,4-Dimethoxyphenyl)acetone776-99-848 % similar 2-(3,4-Dimethoxyphenyl)ethanol7417-21-248 % similar (3,4-Dimethoxyphenyl)acetic acid93-40-347 % similar Veratrylamine5763-61-146 % similar 3,4-Dimethoxyphenethyl isothiocyanate21714-25-045 % similar 3,4-Dimethoxyphenethylamine120-20-744 % similar Ethyl 3,4-dimethoxybenzeneacetate18066-68-744 % similar 2-(3,4-Dimethoxyphenyl)acetohydrazide60075-23-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Boc-D-4,4'-biphenylalanine128779-47-5 Efaproxiral131179-95-8 Boc-L-3,3-diphenylalanine138662-63-2 Boc-L-4,4'-biphenylalanine147923-08-8 Naltrexone16590-41-3 (+)-Isocorydine475-67-2

Elsewhere

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