IUPAC name
(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILES
CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1
Compound class
Analgesics; Vasodilator Agents; Parasympatholytics; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Papaverine and Derivatives;
Therapeutic area
Used in the treatment of functional bowel disorders and alleviating pain in renal colic.
Common name
Drotaverine
IUPAC name
(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILES
CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1
INCHI
InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-
FORMULA
C24H31NO4
Common name
Drotaverine
IUPAC name
(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
Molecular weight
397.507
clogP
5.748
clogS
-7.123
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
48.95
Number of Rings
3
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00006 | phenol |
|
c1ccc(cc1)O | 0.0897 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00203 | benzene-1,2-diol |
|
c1cc(c(cc1)O)O | 0.0079 |
| FDBF00281 | ethoxybenzene |
|
O(c1ccccc1)CC | 0.0175 |
| FDBF00478 | 2-ethoxyphenol |
|
C(C)Oc1c(cccc1)O | 0.0021 |
| FDBF03564 | 1-methyl-3,4-dihydroisoquinoline-6,7-diol |
|
Oc1cc2c(cc1O)CCN=C2C | 0.0003 |
