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

• ChemBase ID: 192615
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: N12[C@@H](C(=O)N(CC1=O)C1CCCC1)Cc1c(C2)cccc1
• Canonical SMILES: O=C1CN(C2CCCC2)C(=O)[C@@H]2N1Cc1ccccc1C2
• InChI: InChI=1S/C17H20N2O2/c20-16-11-18(14-7-3-4-8-14)17(21)15-9-12-5-1-2-6-13(12)10-19(15)16/h1-2,5-6,14-15H,3-4,7-11H2/t15-/m1/s1
• InChIKey: JFPKDMHLVBJLQA-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248525
• PubChem CID: 7081910

CALCULATED PROPERTIES

• Acid pKa: 18.702518
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5678054
• LogD (pH = 7.4): 1.5678054
• Log P: 1.5678054
• Molar Refractivity: 79.4811 cm^3
• Polarizability: 30.811644 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds