4-[[[2-[1,4-bis(oxidanylidene)-3-(phenylmethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)ethanoyl]amino]methyl]benzoic acid

Systemtic Name: 4-[[[2-[1,4-bis(oxidanylidene)-3-(phenylmethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)ethanoyl]amino]methyl]benzoic acid Openeye Name: 4-[[[2-(3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl)-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid CAS Name: 4-[[[2-[1,4-dioxo-3-(phenylmethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(9H-fluoren-3-yl)-1-oxoethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[2-(3-benzyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl)-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid Traditional Name: 4-[[[2-(3-benzyl-1,4-diketo-3,6,11,11a-tetrahydropyrazin[1,2-b]isoquinolin-2-yl)-2-(9H-fluoren-3-yl)acetyl]amino]methyl]benzoic acid Formula: C42H35N3O5 MolecularWeight: 661.7444

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Descriptors Computed from Structure

Canonical SMILES:

C1C2C(=O)N(C(C(=O)N2CC3=CC=CC=C31)CC4=CC=CC=C4)C(C5=CC6=C(CC7=CC=CC=C76)C=C5)C(=O)NCC8=CC=C(C=C8)C(=O)O

Isomeric SMILES

C1C2C(=O)N(C(C(=O)N2CC3=CC=CC=C31)CC4=CC=CC=C4)C(C5=CC6=C(CC7=CC=CC=C76)C=C5)C(=O)NCC8=CC=C(C=C8)C(=O)O

InChI

InChI=1S/C42H35N3O5/c46-39(43-24-27-14-16-28(17-15-27)42(49)50)38(32-19-18-31-21-30-11-6-7-13-34(30)35(31)22-32)45-37(20-26-8-2-1-3-9-26)40(47)44-25-33-12-5-4-10-29(33)23-36(44)41(45)48/h1-19,22,36-38H,20-21,23-25H2,(H,43,46)(H,49,50)