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

• ChemBase ID: 191813
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: N12[C@@H](C(=O)N(CC1=O)Cc1ccccc1)Cc1c(C2)cccc1
• Canonical SMILES: O=C1CN(Cc2ccccc2)C(=O)[C@@H]2N1Cc1ccccc1C2
• InChI: InChI=1S/C19H18N2O2/c22-18-13-20(11-14-6-2-1-3-7-14)19(23)17-10-15-8-4-5-9-16(15)12-21(17)18/h1-9,17H,10-13H2/t17-/m1/s1
• InChIKey: DUAZXOXUWBRAIA-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247723
• PubChem CID: 6545253

CALCULATED PROPERTIES

• Acid pKa: 18.692076
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9375767
• LogD (pH = 7.4): 1.9375767
• Log P: 1.9375767
• Molar Refractivity: 87.6805 cm^3
• Polarizability: 33.763794 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds