tert-butyl 2-(1,3-benzodioxol-5-ylmethyl)-4-(7-methoxyisoquinolin-1-yl)piperazine-1-carboxylate

Systemtic Name: tert-butyl 2-(1,3-benzodioxol-5-ylmethyl)-4-(7-methoxyisoquinolin-1-yl)piperazine-1-carboxylate Openeye Name: tert-butyl 2-(1,3-benzodioxol-5-ylmethyl)-4-(7-methoxy-1-isoquinolyl)piperazine-1-carboxylate CAS Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-(7-methoxy-1-isoquinolinyl)-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-(1,3-benzodioxol-5-ylmethyl)-4-(7-methoxyisoquinolin-1-yl)piperazine-1-carboxylate Traditional Name: 4-(7-methoxy-1-isoquinolyl)-2-piperonyl-piperazine-1-carboxylic acid tert-butyl ester Formula: C27H31N3O5 MolecularWeight: 477.55214

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1CC2=CC3=C(C=C2)OCO3)C4=NC=CC5=C4C=C(C=C5)OC

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1CC2=CC3=C(C=C2)OCO3)C4=NC=CC5=C4C=C(C=C5)OC

InChI

InChI=1S/C27H31N3O5/c1-27(2,3)35-26(31)30-12-11-29(25-22-15-21(32-4)7-6-19(22)9-10-28-25)16-20(30)13-18-5-8-23-24(14-18)34-17-33-23/h5-10,14-15,20H,11-13,16-17H2,1-4H3