2-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-1-quinazolin-2-yl-piperidine-4-carboxylic acid

Systemtic Name: 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-1-quinazolin-2-yl-piperidine-4-carboxylic acid Openeye Name: 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1-quinazolin-2-yl-piperidine-4-carboxylic acid CAS Name: 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1-(2-quinazolinyl)-4-piperidinecarboxylic acid IUPAC Name: 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1-quinazolin-2-ylpiperidine-4-carboxylic acid Traditional Name: 2-chloro-6-(piperonylamino)-1-quinazolin-2-yl-isonipecotic acid Formula: C22H21ClN4O4 MolecularWeight: 440.87954

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CC(N(C1NCC2=CC3=C(C=C2)OCO3)C4=NC5=CC=CC=C5C=N4)Cl)C(=O)O

Isomeric SMILES

C1C(CC(N(C1NCC2=CC3=C(C=C2)OCO3)C4=NC5=CC=CC=C5C=N4)Cl)C(=O)O

InChI

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