(3E,11aS)-3-(phenylmethylidene)-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

• ChemBase ID: 207819
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: N12C(=O)/C(=C\c3ccccc3)/NC(=O)[C@@H]1Cc1c(C2)cccc1
• Canonical SMILES: O=C1N/C(=C/c2ccccc2)/C(=O)N2[C@H]1Cc1ccccc1C2
• InChI: InChI=1S/C19H16N2O2/c22-18-17-11-14-8-4-5-9-15(14)12-21(17)19(23)16(20-18)10-13-6-2-1-3-7-13/h1-10,17H,11-12H2,(H,20,22)/b16-10+/t17-/m0/s1
• InChIKey: YDSGWHFNXFXULX-KGZWWPETSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263729
• PubChem CID: 11876231

CALCULATED PROPERTIES

• Acid pKa: 11.771438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1171482
• LogD (pH = 7.4): 2.1171343
• Log P: 2.1171508
• Molar Refractivity: 88.8526 cm^3
• Polarizability: 33.59734 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds