2-[1-[3-(2-azanylethylsulfonyl)propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one hydrochloride

Systemtic Name: 2-[1-[3-(2-azanylethylsulfonyl)propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one hydrochloride Openeye Name: 2-[1-[3-(2-aminoethylsulfonyl)propanoyl]-4-piperidyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one hydrochloride CAS Name: 2-[1-[3-(2-aminoethylsulfonyl)-1-oxopropyl]-4-piperidinyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one hydrochloride IUPAC Name: 2-[1-[3-(2-aminoethylsulfonyl)propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one hydrochloride Traditional Name: 4-(3,4-dimethoxyphenyl)-2-[1-(3-taurylpropanoyl)-4-piperidyl]-4a,5,8,8a-tetrahydrophthalazin-1-one hydrochloride Formula: C26H37ClN4O6S MolecularWeight: 569.11318

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)CCS(=O)(=O)CCN)OC.Cl

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)CCS(=O)(=O)CCN)OC.Cl

InChI

InChI=1S/C26H36N4O6S.ClH/c1-35-22-8-7-18(17-23(22)36-2)25-20-5-3-4-6-21(20)26(32)30(28-25)19-9-13-29(14-10-19)24(31)11-15-37(33,34)16-12-27;/h3-4,7-8,17,19-21H,5-6,9-16,27H2,1-2H3;1H