N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isoquinolin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine

Systemtic Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isoquinolin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine Openeye Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-isoquinolylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine CAS Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(5-isoquinolinylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isoquinolin-5-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine Traditional Name: homoveratryl-[2-[4-(5-isoquinolylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]amine Formula: C29H31N3O5S MolecularWeight: 533.63854

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNCCC2CN(C3=CC=CC=C3O2)S(=O)(=O)C4=CC=CC5=C4C=CN=C5)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNCCC2CN(C3=CC=CC=C3O2)S(=O)(=O)C4=CC=CC5=C4C=CN=C5)OC

InChI

InChI=1S/C29H31N3O5S/c1-35-27-11-10-21(18-28(27)36-2)12-15-30-16-13-23-20-32(25-7-3-4-8-26(25)37-23)38(33,34)29-9-5-6-22-19-31-17-14-24(22)29/h3-11,14,17-19,23,30H,12-13,15-16,20H2,1-2H3