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

• ChemBase ID: 192105
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: N12[C@@H](C(=O)N(CC1=O)CCc1ccccc1)Cc1c(C2)cccc1
• Canonical SMILES: O=C1CN(CCc2ccccc2)C(=O)[C@@H]2N1Cc1ccccc1C2
• InChI: InChI=1S/C20H20N2O2/c23-19-14-21(11-10-15-6-2-1-3-7-15)20(24)18-12-16-8-4-5-9-17(16)13-22(18)19/h1-9,18H,10-14H2/t18-/m1/s1
• InChIKey: GYWMCBTYSGYWFV-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248015
• PubChem CID: 6545269

CALCULATED PROPERTIES

• Acid pKa: 18.727564
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2262378
• LogD (pH = 7.4): 2.2262378
• Log P: 2.2262378
• Molar Refractivity: 92.4355 cm^3
• Polarizability: 35.608536 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds