3-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]quinazolin-4-one

Systemtic Name: 3-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]quinazolin-4-one Openeye Name: 3-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-methyl-propyl]quinazolin-4-one CAS Name: 3-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-methyl-1-oxobutan-2-yl]-4-quinazolinone IUPAC Name: 3-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]quinazolin-4-one Traditional Name: 3-[(1S)-2-methyl-1-(4-piperonylpiperazin-4-ium-1-carbonyl)propyl]quinazolin-4-one Formula: C25H29N4O4+ MolecularWeight: 449.52216

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)N4C=NC5=CC=CC=C5C4=O

Isomeric SMILES

CC(C)[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)N4C=NC5=CC=CC=C5C4=O

InChI

InChI=1S/C25H28N4O4/c1-17(2)23(29-15-26-20-6-4-3-5-19(20)24(29)30)25(31)28-11-9-27(10-12-28)14-18-7-8-21-22(13-18)33-16-32-21/h3-8,13,15,17,23H,9-12,14,16H2,1-2H3/p+1/t23-/m0/s1