1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-phthalazin-1-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-phthalazin-1-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-phthalazin-1-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1-phthalazinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chlorophthalazin-1-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-chloro-4-(piperonylamino)phthalazin-1-yl]isonipecotic acid Formula: C22H21ClN4O4 MolecularWeight: 440.87954

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=NN=C(C3=C2C=CC(=C3)Cl)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=NN=C(C3=C2C=CC(=C3)Cl)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H21ClN4O4/c23-15-2-3-16-17(10-15)20(24-11-13-1-4-18-19(9-13)31-12-30-18)25-26-21(16)27-7-5-14(6-8-27)22(28)29/h1-4,9-10,14H,5-8,11-12H2,(H,24,25)(H,28,29)