IUPAC name
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium
SMILES
COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
Compound class
Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders;
Therapeutic area
Common name
Pinaverium
IUPAC name
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium
SMILES
COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
INCHI
InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1
FORMULA
C26H41BrNO4
Common name
Pinaverium
IUPAC name
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium
Molecular weight
511.512
clogP
3.345
clogS
-7.690
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
36.92
Number of Rings
4
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00714 | 4-ethylmorpholine |
|
O1CCN(CC1)CC | 0.0031 |
| FDBF00879 | bromobenzene |
|
Brc1ccccc1 | 0.0045 |
| FDBF00881 | 1-bromo-4-methoxy-benzene |
|
Brc1ccc(cc1)OC | 0.0007 |
| FDBF04158 | (1R,2R,5R)-2,6,6-trimethylnorpinane |
|
CC1C2C(C(C2)CC1)(C)C | 0.0003 |
| FDBF04159 | 4-bromo-1,2-dimethoxy-benzene |
|
O(C)c1c(ccc(c1)Br)OC | 0.0003 |
| FDBF04160 | 1-bromo-4-methoxy-2-methyl-benzene |
|
Cc1c(ccc(c1)OC)Br | 0.0007 |
| FDBF04166 | 2-[(1R,2S,5R)-6,6-dimethylnorpinan-2-yl]ethanol |
|
C(CO)C1C2C(C(C2)CC1)(C)C | 0.0003 |
| FDBF04167 | 2-morpholinoethanol |
|
OCCN1CCOCC1 | 0.0007 |
