(11aR)-2-[(2-methoxyphenyl)methyl]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

• ChemBase ID: 191542
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: N12[C@@H](C(=O)N(CC1=O)Cc1c(OC)cccc1)Cc1c(C2)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H20N2O3/c1-25-18-9-5-4-8-16(18)11-21-13-19(23)22-12-15-7-3-2-6-14(15)10-17(22)20(21)24/h2-9,17H,10-13H2,1H3/t17-/m1/s1
• InChIKey: GDOYHFJUYKXHDY-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11aR)-2-[(2-methoxyphenyl)methyl]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione
• IUPAC Traditional name: (11aR)-2-[(2-methoxyphenyl)methyl]-3H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

Database IDs

• PubChem SID: 164247452
• PubChem CID: 6545239

CALCULATED PROPERTIES

• Acid pKa: 18.691355
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7799054
• LogD (pH = 7.4): 1.7799054
• Log P: 1.7799054
• Molar Refractivity: 94.1437 cm^3
• Polarizability: 36.282253 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds