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

• ChemBase ID: 191779
• Molecular Formular: C19H17ClN2O2
• Molecular Mass: 340.80348
• Monoisotopic Mass: 340.09785547
• SMILES: N12[C@@H](C(=O)N(CC1=O)Cc1ccc(Cl)cc1)Cc1c(C2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H17ClN2O2/c20-16-7-5-13(6-8-16)10-21-12-18(23)22-11-15-4-2-1-3-14(15)9-17(22)19(21)24/h1-8,17H,9-12H2/t17-/m1/s1
• InChIKey: GSFNMRLCSSWPQN-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247689
• PubChem CID: 7079592

CALCULATED PROPERTIES

• Acid pKa: 18.692076
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5416214
• LogD (pH = 7.4): 2.5416214
• Log P: 2.5416214
• Molar Refractivity: 92.4853 cm^3
• Polarizability: 35.632854 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