9-[3-butyl-2-(oxan-2-ylmethyl)-1-oxidanylidene-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethyl-xanthene-9-carboxamide

Systemtic Name: 9-[3-butyl-2-(oxan-2-ylmethyl)-1-oxidanylidene-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethyl-xanthene-9-carboxamide Openeye Name: 9-[3-butyl-1-oxo-3-piperazin-1-yl-2-(tetrahydropyran-2-ylmethyl)-4H-isoquinolin-4-yl]-N-ethyl-xanthene-9-carboxamide CAS Name: 9-[3-butyl-2-(2-oxanylmethyl)-1-oxo-3-(1-piperazinyl)-4H-isoquinolin-4-yl]-N-ethyl-9-xanthenecarboxamide IUPAC Name: 9-[3-butyl-2-(oxan-2-ylmethyl)-1-oxo-3-piperazin-1-yl-4H-isoquinolin-4-yl]-N-ethylxanthene-9-carboxamide Traditional Name: 9-[3-butyl-1-keto-3-piperazino-2-(tetrahydropyran-2-ylmethyl)-4H-isoquinolin-4-yl]-N-ethyl-xanthene-9-carboxamide Formula: C39H48N4O4 MolecularWeight: 636.82282

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(C(C2=CC=CC=C2C(=O)N1CC3CCCCO3)C4(C5=CC=CC=C5OC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

Isomeric SMILES

CCCCC1(C(C2=CC=CC=C2C(=O)N1CC3CCCCO3)C4(C5=CC=CC=C5OC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

InChI

InChI=1S/C39H48N4O4/c1-3-5-21-38(42-24-22-40-23-25-42)35(29-15-6-7-16-30(29)36(44)43(38)27-28-14-12-13-26-46-28)39(37(45)41-4-2)31-17-8-10-19-33(31)47-34-20-11-9-18-32(34)39/h6-11,15-20,28,35,40H,3-5,12-14,21-27H2,1-2H3,(H,41,45)