IUPAC name
1-[2-(benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide
SMILES
[Br-].OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2
Compound class
Respiratory System; Drugs for Obstructive Airway Diseases; Adrenergics, Inhalants; Anticholinergics; CYP2D6 Inducers; CYP2D6 Inducers (strong);
Therapeutic area
Indicated for the long-term, once-daily, maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease (COPD).
Common name
Umeclidinium
IUPAC name
1-[2-(benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide
SMILES
[Br-].OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2
INCHI
InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1
FORMULA
C29H34BrNO2
Common name
Umeclidinium
IUPAC name
1-[2-(benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide
Molecular weight
428.586
clogP
3.207
clogS
-7.468
HBond Acceptor
2
HBond Donor
1
Total Polar Surface Area
29.46
Number of Rings
5
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00168 | methoxyethane |
|
CCOC | 0.0254 |
| FDBF01391 | ethoxymethylbenzene |
|
O(Cc1ccccc1)CC | 0.0031 |
| FDBF04080 | (R)-phenyl(quinuclidin-4-yl)methanol |
|
N12CCC(CC1)(CC2)C(O)c3ccccc3 | 0.0003 |
| FDBF04081 | (S)-(1-methyl-1λ4-azabicyclo[2.2.2]octan-4-yl)-phenyl-methanol |
|
C[N]12CCC(CC1)(CC2)C(c3ccccc3)O | 0.0003 |
| FDBF04082 | (R)-(1-methyl-1λ4-azabicyclo[2.2.2]octan-4-yl)-phenyl-methanol |
|
C[N]12CCC(CC1)(CC2)C(O)c3ccccc3 | 0.0003 |
| FDBF04085 | (R)-(1-ethyl-1λ4-azabicyclo[2.2.2]octan-4-yl)-phenyl-methanol |
|
C([N]12CCC(CC1)(CC2)C(O)c3ccccc3)C | 0.0003 |
| FDBF04086 | 2-[4-(hydroxymethyl)-1λ4-azabicyclo[2.2.2]octan-1-yl]ethanol |
|
C([N]12CCC(CC1)(CC2)CO)CO | 0.0003 |
| FDBF04087 | quinuclidin-4-ylmethanol |
|
N12CCC(CC1)(CC2)CO | 0.0003 |
