(3S)-7-[2-(5-ethylpyridin-2-yl)ethoxy]-2-hexanoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3S)-7-[2-(5-ethylpyridin-2-yl)ethoxy]-2-hexanoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-7-[2-(5-ethyl-2-pyridyl)ethoxy]-2-hexanoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-7-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-(1-oxohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-7-[2-(5-ethylpyridin-2-yl)ethoxy]-2-hexanoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-caproyl-7-[2-(5-ethyl-2-pyridyl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C25H32N2O4 MolecularWeight: 424.53258

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)N1CC2=C(CC1C(=O)O)C=CC(=C2)OCCC3=NC=C(C=C3)CC

Isomeric SMILES

CCCCCC(=O)N1CC2=C(C[C@H]1C(=O)O)C=CC(=C2)OCCC3=NC=C(C=C3)CC

InChI

InChI=1S/C25H32N2O4/c1-3-5-6-7-24(28)27-17-20-14-22(11-9-19(20)15-23(27)25(29)30)31-13-12-21-10-8-18(4-2)16-26-21/h8-11,14,16,23H,3-7,12-13,15,17H2,1-2H3,(H,29,30)/t23-/m0/s1