1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one

• ChemBase ID: 176870
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1ccc2c(c1)C1N(CC2)C(=O)CNC1
• Canonical SMILES: O=C1CNCC2N1CCc1c2cccc1
• InChI: InChI=1S/C12H14N2O/c15-12-8-13-7-11-10-4-2-1-3-9(10)5-6-14(11)12/h1-4,11,13H,5-8H2
• InChIKey: GTRDOUXISKJZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• IUPAC Traditional name: 1H,2H,3H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• Synonyms: 1,2,3,6,7,11b-Hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one; (±)-Praziquanamine; DL-Praziquanamine; rac-Praziquanamine

Database IDs

• CAS Number: 61196-37-0
• PubChem SID: 164232780
• PubChem CID: 6453168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6796609
• LogD (pH = 7.4): 0.49267286
• Log P: 0.5781181
• Molar Refractivity: 58.017 cm^3
• Polarizability: 22.647692 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P702080

Praziquanamine, as the main intermediate for synthesizing antiparasitic agent Praziquantel (P702095).

REFERENCES

• Dong, Y., et al.: Bioorg. Med. Chem. Lett., 20(8)
• 2481 (2010)