IUPAC name
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
SMILES
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
Compound class
Anti-Arrhythmia Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors and Calcium Channel Blockers; Selective Calcium Channel Blockers With Direct Cardiac Effects; Phenylalkylamine Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
For the treatment of hypertension, angina, and cluster headache prophylaxis.
Common name
Verapamil
IUPAC name
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
SMILES
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
INCHI
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
FORMULA
C27H38N2O4
Common name
Verapamil
IUPAC name
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
Molecular weight
454.602
clogP
5.888
clogS
-7.093
HBond Acceptor
6
HBond Donor
0
Total Polar Surface Area
63.95
Number of Rings
2
Rotatable Bond
14
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00064 | N,N-dimethylmethanamine |
|
N(C)(C)C | 0.0371 |
| FDBF00218 | 1-methoxy-4-methyl-benzene |
|
O(C)c1ccc(cc1)C | 0.0113 |
| FDBF00289 | N,N-dimethylethanamine |
|
C(C)N(C)C | 0.0299 |
| FDBF00293 | N,N-dimethyl-2-phenyl-ethanamine |
|
C(Cc1ccccc1)N(C)C | 0.0010 |
| FDBF00377 | N,N-dimethylpropan-1-amine |
|
N(C)(C)CCC | 0.0113 |
| FDBF00569 | acetonitrile |
|
CC#N | 0.0161 |
| FDBF01516 | (2R)-2,3-dimethylbutanenitrile |
|
C(C#N)(C)C(C)C | 0.0003 |
| FDBF01519 | butanenitrile |
|
C(C#N)CC | 0.0024 |
| FDBF01523 | (2R)-2-ethyl-3-methyl-butanenitrile |
|
C(C#N)(CC)C(C)C | 0.0003 |
| FDBF01527 | 4-ethyl-1,2-dimethoxy-benzene |
|
CCc1cc(c(cc1)OC)OC | 0.0010 |
