(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloranylpropyl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid

Systemtic Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloranylpropyl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid Openeye Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid CAS Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid Traditional Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-keto-3,4-dihydroisoquinoline-4-carboxylic acid Formula: C20H18ClNO5 MolecularWeight: 387.81362

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C3C(C4=CC=CC=C4C(=O)N3CCCCl)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)[C@@H]3[C@@H](C4=CC=CC=C4C(=O)N3CCCCl)C(=O)O

InChI

InChI=1S/C20H18ClNO5/c21-8-3-9-22-18(12-6-7-15-16(10-12)27-11-26-15)17(20(24)25)13-4-1-2-5-14(13)19(22)23/h1-2,4-7,10,17-18H,3,8-9,11H2,(H,24,25)/t17-,18-/m1/s1