methyl 4-[[(5R)-2-oxidanylidene-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(5R)-2-oxidanylidene-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(5R)-2-oxo-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-1-yl]methyl]benzoate CAS Name: 4-[[(5R)-2-oxo-5-[4-(4-quinazolinyl)-1-piperazin-1-iumyl]-1-azepanyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(5R)-2-oxo-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-1-yl]methyl]benzoate Traditional Name: 4-[[(5R)-2-keto-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-1-yl]methyl]benzoic acid methyl ester Formula: C27H32N5O3+ MolecularWeight: 474.57468

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2CCC(CCC2=O)[NH+]3CCN(CC3)C4=NC=NC5=CC=CC=C54

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CC[C@@H](CCC2=O)[NH+]3CCN(CC3)C4=NC=NC5=CC=CC=C54

InChI

InChI=1S/C27H31N5O3/c1-35-27(34)21-8-6-20(7-9-21)18-32-13-12-22(10-11-25(32)33)30-14-16-31(17-15-30)26-23-4-2-3-5-24(23)28-19-29-26/h2-9,19,22H,10-18H2,1H3/p+1/t22-/m1/s1