1-[4-(1,3-benzodioxol-5-ylmethylamino)pyrido[3,4-d]pyridazin-1-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)pyrido[3,4-d]pyridazin-1-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)pyrido[3,4-d]pyridazin-1-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-1-pyrido[3,4-d]pyridazinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)pyrido[3,4-d]pyridazin-1-yl]piperidine-4-carboxylic acid Traditional Name: 1-[4-(piperonylamino)pyrido[3,4-d]pyridazin-1-yl]isonipecotic acid Formula: C21H21N5O4 MolecularWeight: 407.42254

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N5O4/c27-21(28)14-4-7-26(8-5-14)20-15-3-6-22-11-16(15)19(24-25-20)23-10-13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9,11,14H,4-5,7-8,10,12H2,(H,23,24)(H,27,28)