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1-[(3,4-Dimethoxyphenyl)Methyl]-3,4-Dihydro-6,7-Dimethoxyisoquinoline
CAS: 6957-27-3 | C20H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6957-27-3
Molecular Formula:
C20H23NO4
Molecular Mass:
341.41 g/mol
Names and Synonyms:
1-[(3,4-Dimethoxyphenyl)Methyl]-3,4-Dihydro-6,7-Dimethoxyisoquinoline
Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-
Isoquinoline, 3,4-dihydro-6,7-dimethoxy-1-veratryl-
1-[(3,4-Dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxyisoquinoline
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
Identifiers:
SMILES:
COc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC
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
Key Properties
Melting Point
98-99 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.41 g/mol | CAS Common Chemistry |
| 341.4070000000001 g/mol | RDKit | |
| 341.162708216 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 |
| Molar Refractivity | 97.90400000000005 | RDKit |
