IUPAC name
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
SMILES
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1.COC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2C=C
Compound class
;
Therapeutic area
Common name
Quinidine barbiturate
IUPAC name
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
SMILES
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1.COC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2C=C
INCHI
InChI=1S/C20H24N2O2.C12H12N2O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)
FORMULA
C32H36N4O5
Common name
Quinidine barbiturate
IUPAC name
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
Molecular weight
324.417
clogP
3.113
clogS
-3.551
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
45.59
Number of Rings
4
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00787 | 4-quinolylmethanol |
|
C(O)c1c2c(ncc1)cccc2 | 0.0014 |
| FDBF00789 | quinoline |
|
n1c2c(ccc1)cccc2 | 0.0041 |
| FDBF00830 | quinuclidine |
|
N12CCC(CC1)CC2 | 0.0024 |
| FDBF01009 | 6-methoxyquinoline |
|
O(C)c1cc2c(nccc2)cc1 | 0.0014 |
| FDBF01010 | [(2S)-quinuclidin-2-yl]methanol |
|
N12C(CC(CC1)CC2)CO | 0.0007 |
| FDBF01011 | (3R)-3-vinylquinuclidine |
|
C(=C)C1C2CCN(C1)CC2 | 0.0010 |
| FDBF01012 | (6-methoxy-4-quinolyl)methanol |
|
O(C)c1cc2c(nccc2CO)cc1 | 0.0010 |
| FDBF01014 | (R)-4-quinolyl-[(2S)-quinuclidin-2-yl]methanol |
|
N12C(CC(CC1)CC2)C(c3c4c(ncc3)cccc4)O | 0.0007 |
| FDBF02974 | [(2S,4R,5R)-5-vinylquinuclidin-2-yl]methanol |
|
C(O)C1CC2CCN1CC2C=C | 0.0003 |
