7-chloranyl-2-[[(3S)-3-(phenylcarbamoyl)piperidin-1-ium-1-yl]methyl]quinazolin-4-olate

Systemtic Name: 7-chloranyl-2-[[(3S)-3-(phenylcarbamoyl)piperidin-1-ium-1-yl]methyl]quinazolin-4-olate Openeye Name: 7-chloro-2-[[(3S)-3-(phenylcarbamoyl)piperidin-1-ium-1-yl]methyl]quinazolin-4-olate CAS Name: 2-[[(3S)-3-[anilino(oxo)methyl]-1-piperidin-1-iumyl]methyl]-7-chloro-4-quinazolinolate IUPAC Name: 7-chloro-2-[[(3S)-3-(phenylcarbamoyl)piperidin-1-ium-1-yl]methyl]quinazolin-4-olate Traditional Name: 7-chloro-2-[[(3S)-3-(phenylcarbamoyl)piperidin-1-ium-1-yl]methyl]quinazolin-4-olate Formula: C21H21ClN4O2 MolecularWeight: 396.87004

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=NC3=C(C=CC(=C3)Cl)C(=N2)[O-])C(=O)NC4=CC=CC=C4

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=NC3=C(C=CC(=C3)Cl)C(=N2)[O-])C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C21H21ClN4O2/c22-15-8-9-17-18(11-15)24-19(25-21(17)28)13-26-10-4-5-14(12-26)20(27)23-16-6-2-1-3-7-16/h1-3,6-9,11,14H,4-5,10,12-13H2,(H,23,27)(H,24,25,28)/t14-/m0/s1