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Molecule
1-[(3,4-Dimethoxyphenyl)Methyl]-3,4-Dihydro-6,7-Dimethoxyisoquinoline
CAS: 6957-27-3 · C20H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6957-27-3
- Molecular Formula
- C20H23NO4
- Molecular Mass
- 341.41 g/mol
Identifiers
CAS Registry Number
6957-27-3
SMILES
COc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC
InChI Key
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
Names and Synonyms
- 1-[(3,4-Dimethoxyphenyl)Methyl]-3,4-Dihydro-6,7-Dimethoxyisoquinoline Systematic Name
- Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy- Synonym
- Isoquinoline, 3,4-dihydro-6,7-dimethoxy-1-veratryl- Synonym
- 1-[(3,4-Dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxyisoquinoline Synonym
- 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline Synonym
- 1-(3,4-Dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxyisoquinoline Synonym
- 3,4-Dihydropapaverine Synonym
- Paverin Synonym
- Dihydropapaverine Synonym
- NSC 66154 Synonym
- 1-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.41 g/mol | CAS Common Chemistry |
| 341.4070000000001 g/mol | RDKit | |
| 341.407 g/mol | RDKit | |
| Canonical SMILES | N1=C(C=2C=C(OC)C(OC)=CC2CC1)CC3=CC=C(OC)C(OC)=C3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=UCJDFFOXXPPGLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | 1-[(3,4-Dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxyisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.28 Ų | RDKit |
| LogP | 3.308900000000002 | RDKit |
| 3.3089 | RDKit | |
| 3.35 | chempirical lib | |
| Molar Refractivity | 97.90400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 341.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 341.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H23NO4.
