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

• ChemBase ID: 191478
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: N12[C@@H](C(=O)N(CC1=O)CCc1ccc(cc1)OC)Cc1c(C2)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H22N2O3/c1-26-18-8-6-15(7-9-18)10-11-22-14-20(24)23-13-17-5-3-2-4-16(17)12-19(23)21(22)25/h2-9,19H,10-14H2,1H3/t19-/m1/s1
• InChIKey: DAQZAPRPEFOALM-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247388
• PubChem CID: 11874212

CALCULATED PROPERTIES

• Acid pKa: 18.727564
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0685666
• LogD (pH = 7.4): 2.0685666
• Log P: 2.0685666
• Molar Refractivity: 98.8987 cm^3
• Polarizability: 38.12466 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds