IUPAC name
3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES
COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
Compound class
Calcium Channel Blockers; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects;
Therapeutic area
For the treatment of hypertension and chronic stable angina.
Common name
Barnidipine
IUPAC name
3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES
COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
INCHI
InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1
FORMULA
C27H29N3O6
Common name
Barnidipine
IUPAC name
3-(3S)-1-benzylpyrrolidin-3-yl 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Molecular weight
491.536
clogP
3.037
clogS
-5.700
HBond Acceptor
7
HBond Donor
1
Total Polar Surface Area
119.68
Number of Rings
4
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00209 | 1-methylpyrrolidine |
|
N1(CCCC1)C | 0.0076 |
| FDBF00690 | pyrrolidine |
|
N1CCCC1 | 0.0072 |
| FDBF00779 | nitrobenzene |
|
O=N(=O)c1ccccc1 | 0.0134 |
| FDBF04308 | 1-benzylpyrrolidine |
|
c1(ccccc1)CN2CCCC2 | 0.0003 |
