(3aS,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione

• ChemBase ID: 184713
• Molecular Formular: C22H16N4O3
• Molecular Mass: 384.38744
• Monoisotopic Mass: 384.12224039
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)NN=C2C(=O)c1nc2c(cc1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(C1=NN[C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H16N4O3/c27-20(16-11-10-14-8-4-5-9-15(14)23-16)18-17-19(25-24-18)22(29)26(21(17)28)12-13-6-2-1-3-7-13/h1-11,17,19,25H,12H2/t17-,19+/m1/s1
• InChIKey: COHLXBNZIMZKHL-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione
• IUPAC Traditional name: (3aS,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-1H,3aH,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione

Database IDs

• PubChem SID: 164240623
• PubChem CID: 7076616

CALCULATED PROPERTIES

• Acid pKa: 5.2931857
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6084018
• LogD (pH = 7.4): 1.2142156
• Log P: 3.0196006
• Molar Refractivity: 114.7404 cm^3
• Polarizability: 41.459625 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds