methyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyano-quinazolin-2-yl]cyclohexane-1-carboxylate

Systemtic Name: methyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyano-quinazolin-2-yl]cyclohexane-1-carboxylate Openeye Name: methyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyano-quinazolin-2-yl]cyclohexanecarboxylate CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyano-2-quinazolinyl]-1-cyclohexanecarboxylic acid methyl ester IUPAC Name: methyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyanoquinazolin-2-yl]cyclohexane-1-carboxylate Traditional Name: 4-[6-cyano-4-(piperonylamino)quinazolin-2-yl]cyclohexanecarboxylic acid methyl ester Formula: C25H24N4O4 MolecularWeight: 444.48246

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCC(CC1)C2=NC3=C(C=C(C=C3)C#N)C(=N2)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC(=O)C1CCC(CC1)C2=NC3=C(C=C(C=C3)C#N)C(=N2)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H24N4O4/c1-31-25(30)18-6-4-17(5-7-18)23-28-20-8-2-15(12-26)10-19(20)24(29-23)27-13-16-3-9-21-22(11-16)33-14-32-21/h2-3,8-11,17-18H,4-7,13-14H2,1H3,(H,27,28,29)