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 |
|---|---|---|---|---|
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00603 | ethoxyethane |
|
O(CC)CC | 0.0058 |
| FDBF04157 | 1-bromo-3-methoxy-benzene |
|
O(C)c1cccc(c1)Br | 0.0003 |
| FDBF04162 | 1,1-dimethyl-4-oxa-1λ4-azacyclohexane |
|
O1CC[N](CC1)(C)C | 0.0003 |
| FDBF04164 | 1-ethyl-1-methyl-4-oxa-1λ4-azacyclohexane |
|
O1CC[N](CC1)(C)CC | 0.0003 |
| FDBF04165 | 1-[(2-bromophenyl)methyl]-1-methyl-4-oxa-1λ4-azacyclohexane |
|
O1CC[N](CC1)(Cc2c(cccc2)Br)C | 0.0003 |
| FDBF04172 | 4-(2-methoxyethyl)morpholine |
|
COCCN1CCOCC1 | 0.0003 |
| FDBF04174 | 1-(2-methoxyethyl)-1-methyl-4-oxa-1λ4-azacyclohexane |
|
COCC[N]1(CCOCC1)C | 0.0003 |
| FDBF04175 | (1R,5S)-6,6-dimethylnorpinane |
|
C12C(C(C1)CCC2)(C)C | 0.0003 |
