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 |
|---|---|---|---|---|
| FDBF00158 | methoxymethane |
|
COC | 0.0374 |
| FDBF00168 | methoxyethane |
|
CCOC | 0.0254 |
| FDBF00484 | morpholine |
|
O1CCNCC1 | 0.0082 |
| FDBF00710 | 4-methylmorpholine |
|
O1CCN(CC1)C | 0.0052 |
| FDBF04161 | 2-bromo-4-methoxy-1-methyl-benzene |
|
O(C)c1ccc(c(c1)Br)C | 0.0003 |
| FDBF04168 | 1-bromo-4,5-dimethoxy-2-methyl-benzene |
|
O(C)c1c(cc(c(c1)Br)C)OC | 0.0003 |
| FDBF04171 | 2-(1-methyl-4-oxa-1λ4-azacyclohex-1-yl)ethanol |
|
O1CC[N](CC1)(C)CCO | 0.0003 |
| FDBF04173 | 1-[(2-bromophenyl)methyl]-1-ethyl-4-oxa-1λ4-azacyclohexane |
|
C(c1c(cccc1)Br)[N]2(CCOCC2)CC | 0.0003 |
