1-[4-(3H-benzimidazol-5-ylmethylamino)-6-chloranyl-quinazolin-2-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-(3H-benzimidazol-5-ylmethylamino)-6-chloranyl-quinazolin-2-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-(3H-benzimidazol-5-ylmethylamino)-6-chloro-quinazolin-2-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-(3H-benzimidazol-5-ylmethylamino)-6-chloro-2-quinazolinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(3H-benzimidazol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid Traditional Name: 1-[4-(3H-benzimidazol-5-ylmethylamino)-6-chloro-quinazolin-2-yl]isonipecotic acid Formula: C22H21ClN6O2 MolecularWeight: 436.89414

Click to see the large picture

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)N=CN5

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)N=CN5

InChI

InChI=1S/C22H21ClN6O2/c23-15-2-4-17-16(10-15)20(24-11-13-1-3-18-19(9-13)26-12-25-18)28-22(27-17)29-7-5-14(6-8-29)21(30)31/h1-4,9-10,12,14H,5-8,11H2,(H,25,26)(H,30,31)(H,24,27,28)