4-[[[2-[3-(cyclohexylmethyl)-1,4-bis(oxidanylidene)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-phenoxyphenyl)ethanoyl]amino]methyl]benzoic acid

Systemtic Name: 4-[[[2-[3-(cyclohexylmethyl)-1,4-bis(oxidanylidene)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-phenoxyphenyl)ethanoyl]amino]methyl]benzoic acid Openeye Name: 4-[[[2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-phenoxyphenyl)acetyl]amino]methyl]benzoic acid CAS Name: 4-[[[2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-1-oxo-2-(4-phenoxyphenyl)ethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-phenoxyphenyl)acetyl]amino]methyl]benzoic acid Traditional Name: 4-[[[2-[3-(cyclohexylmethyl)-1,4-diketo-3,6,11,11a-tetrahydropyrazin[1,2-b]isoquinolin-2-yl]-2-(4-phenoxyphenyl)acetyl]amino]methyl]benzoic acid Formula: C41H41N3O6 MolecularWeight: 671.78074

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CC2C(=O)N3CC4=CC=CC=C4CC3C(=O)N2C(C5=CC=C(C=C5)OC6=CC=CC=C6)C(=O)NCC7=CC=C(C=C7)C(=O)O

Isomeric SMILES

C1CCC(CC1)CC2C(=O)N3CC4=CC=CC=C4CC3C(=O)N2C(C5=CC=C(C=C5)OC6=CC=CC=C6)C(=O)NCC7=CC=C(C=C7)C(=O)O

InChI

InChI=1S/C41H41N3O6/c45-38(42-25-28-15-17-30(18-16-28)41(48)49)37(29-19-21-34(22-20-29)50-33-13-5-2-6-14-33)44-36(23-27-9-3-1-4-10-27)39(46)43-26-32-12-8-7-11-31(32)24-35(43)40(44)47/h2,5-8,11-22,27,35-37H,1,3-4,9-10,23-26H2,(H,42,45)(H,48,49)