sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-1-chloranyl-4H-quinazolin-2-yl]piperidine-4-carboxylate

Systemtic Name: sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-1-chloranyl-4H-quinazolin-2-yl]piperidine-4-carboxylate Openeye Name: sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-1-chloro-4H-quinazolin-2-yl]piperidine-4-carboxylate CAS Name: sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-1-chloro-4H-quinazolin-2-yl]-4-piperidinecarboxylate IUPAC Name: sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-1-chloro-4H-quinazolin-2-yl]piperidine-4-carboxylate Traditional Name: sodium 1-[1-chloro-4-(piperonylamino)-4H-quinazolin-2-yl]isonipecotate Formula: C22H22ClN4NaO4 MolecularWeight: 464.87725

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)[O-])C2=NC(C3=CC=CC=C3N2Cl)NCC4=CC5=C(C=C4)OCO5.[Na+]

Isomeric SMILES

C1CN(CCC1C(=O)[O-])C2=NC(C3=CC=CC=C3N2Cl)NCC4=CC5=C(C=C4)OCO5.[Na+]

InChI

InChI=1S/C22H23ClN4O4.Na/c23-27-17-4-2-1-3-16(17)20(24-12-14-5-6-18-19(11-14)31-13-30-18)25-22(27)26-9-7-15(8-10-26)21(28)29;/h1-6,11,15,20,24H,7-10,12-13H2,(H,28,29);/q;+1/p-1