2-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7,8-dimethoxy-1,2-dihydrophthalazin-1-one

• ChemBase ID: 224911
• Molecular Formular: C21H27N3O5
• Molecular Mass: 401.45618
• Monoisotopic Mass: 401.19507098
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H27N3O5/c1-28-16-7-6-14-11-22-24(20(26)18(14)19(16)29-2)13-17(25)23-10-9-21(27)8-4-3-5-15(21)12-23/h6-7,11,15,27H,3-5,8-10,12-13H2,1-2H3/t15-,21-/m0/s1
• InChIKey: BSZRJQSNYQVRST-BTYIYWSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7,8-dimethoxy-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7,8-dimethoxyphthalazin-1-one

Database IDs

• PubChem SID: 164280821
• PubChem CID: 52905452

CALCULATED PROPERTIES

• Acid pKa: 14.439863
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.59794027
• LogD (pH = 7.4): 0.5979402
• Log P: 0.59794027
• Molar Refractivity: 107.8025 cm^3
• Polarizability: 40.72493 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds