[3H](+)-isradipine   

GtoPdb Ligand ID: 2733

Synonyms: (+)-[3H]isradipine | (+)-[3H]O5-methyl O3-propan-2-yl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | 3H-(+)-PN 200-110
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 103.55
Molecular weight 371.15
XLogP 4.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)C1=C(C)NC(=C(C1c1cccc2c1non2)C(=O)OC(C)C)C
Isomeric SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1cccc2c1non2)C(=O)OC(C)C)C
InChI InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3/t16-/m0/s1
InChI Key HMJIYCCIJYRONP-INIZCTEOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
O5-methyl O3-propan-2-yl (4S)-4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms
(+)-[3H]isradipine | (+)-[3H]O5-methyl O3-propan-2-yl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | 3H-(+)-PN 200-110
Database Links
ChEMBL Ligand CHEMBL400875
GtoPdb PubChem SID 135651166
PubChem CID 451024
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