1-[3-(3,4-dimethylphenoxy)-1-oxidanyl-propyl]-4-isoquinolin-4-yl-piperidin-4-ol; propanedioic acid

Systemtic Name: 1-[3-(3,4-dimethylphenoxy)-1-oxidanyl-propyl]-4-isoquinolin-4-yl-piperidin-4-ol; propanedioic acid Openeye Name: 1-[3-(3,4-dimethylphenoxy)-1-hydroxy-propyl]-4-(4-isoquinolyl)piperidin-4-ol; malonic acid CAS Name: 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-(4-isoquinolinyl)-4-piperidinol; propanedioic acid IUPAC Name: 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol; propanedioic acid Traditional Name: 1-[3-(3,4-dimethylphenoxy)-1-hydroxy-propyl]-4-(4-isoquinolyl)piperidin-4-ol; malonic acid Formula: C28H34N2O7 MolecularWeight: 510.57876

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCCC(N2CCC(CC2)(C3=CN=CC4=CC=CC=C43)O)O)C.C(C(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)OCCC(N2CCC(CC2)(C3=CN=CC4=CC=CC=C43)O)O)C.C(C(=O)O)C(=O)O

InChI

InChI=1S/C25H30N2O3.C3H4O4/c1-18-7-8-21(15-19(18)2)30-14-9-24(28)27-12-10-25(29,11-13-27)23-17-26-16-20-5-3-4-6-22(20)23;4-2(5)1-3(6)7/h3-8,15-17,24,28-29H,9-14H2,1-2H3;1H2,(H,4,5)(H,6,7)