4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-1-[3-methyl-3-(4-oxidanylpiperidin-1-yl)but-1-ynyl]phthalazine-6-carbonitrile

Systemtic Name: 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-1-[3-methyl-3-(4-oxidanylpiperidin-1-yl)but-1-ynyl]phthalazine-6-carbonitrile Openeye Name: 4-[(3-chloro-4-methoxy-phenyl)methylamino]-1-[3-(4-hydroxy-1-piperidyl)-3-methyl-but-1-ynyl]phthalazine-6-carbonitrile CAS Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[3-(4-hydroxy-1-piperidinyl)-3-methylbut-1-ynyl]-6-phthalazinecarbonitrile IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[3-(4-hydroxypiperidin-1-yl)-3-methylbut-1-ynyl]phthalazine-6-carbonitrile Traditional Name: 4-[(3-chloro-4-methoxy-benzyl)amino]-1-[3-(4-hydroxypiperidino)-3-methyl-but-1-ynyl]phthalazine-6-carbonitrile Formula: C27H28ClN5O2 MolecularWeight: 489.99652

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#CC1=C2C=CC(=CC2=C(N=N1)NCC3=CC(=C(C=C3)OC)Cl)C#N)N4CCC(CC4)O

Isomeric SMILES

CC(C)(C#CC1=C2C=CC(=CC2=C(N=N1)NCC3=CC(=C(C=C3)OC)Cl)C#N)N4CCC(CC4)O

InChI

InChI=1S/C27H28ClN5O2/c1-27(2,33-12-9-20(34)10-13-33)11-8-24-21-6-4-18(16-29)14-22(21)26(32-31-24)30-17-19-5-7-25(35-3)23(28)15-19/h4-7,14-15,20,34H,9-10,12-13,17H2,1-3H3,(H,30,32)