3-butyl-1-[[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]methyl]-1-methyl-urea hydrate

Systemtic Name: 3-butyl-1-[[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]methyl]-1-methyl-urea hydrate Openeye Name: 3-butyl-1-[[1-(6,7-dimethoxyphthalazin-1-yl)-4-piperidyl]methyl]-1-methyl-urea hydrate CAS Name: 3-butyl-1-[[1-(6,7-dimethoxy-1-phthalazinyl)-4-piperidinyl]methyl]-1-methylurea hydrate IUPAC Name: 3-butyl-1-[[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl]methyl]-1-methylurea hydrate Traditional Name: 3-butyl-1-[[1-(6,7-dimethoxyphthalazin-1-yl)-4-piperidyl]methyl]-1-methyl-urea hydrate Formula: C22H35N5O4 MolecularWeight: 433.5444

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)N(C)CC1CCN(CC1)C2=NN=CC3=CC(=C(C=C32)OC)OC.O

Isomeric SMILES

CCCCNC(=O)N(C)CC1CCN(CC1)C2=NN=CC3=CC(=C(C=C32)OC)OC.O

InChI

InChI=1S/C22H33N5O3.H2O/c1-5-6-9-23-22(28)26(2)15-16-7-10-27(11-8-16)21-18-13-20(30-4)19(29-3)12-17(18)14-24-25-21;/h12-14,16H,5-11,15H2,1-4H3,(H,23,28);1H2