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

Systemtic Name: sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-quinazolin-2-yl]piperidine-4-carboxylic acid Openeye Name: sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-quinazolin-2-yl]piperidine-4-carboxylic acid CAS Name: sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2-quinazolinyl]-4-piperidinecarboxylic acid IUPAC Name: sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid Traditional Name: sodium 1-[6-chloro-4-(piperonylamino)quinazolin-2-yl]isonipecotic acid Formula: C22H21ClN4NaO4+ MolecularWeight: 463.86931

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)OCO5.[Na+]

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)OCO5.[Na+]

InChI

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