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

• ChemBase ID: 181094
• Molecular Formular: C22H16N4O4
• Molecular Mass: 400.38684
• Monoisotopic Mass: 400.11715501
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)NN=C2C(=O)c1nc2c(cc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C(=NN2)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H16N4O4/c1-30-16-9-5-4-8-15(16)26-21(28)17-18(24-25-19(17)22(26)29)20(27)14-11-10-12-6-2-3-7-13(12)23-14/h2-11,17,19,25H,1H3/t17-,19+/m1/s1
• InChIKey: XHPDLJLDTWRXJI-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237004
• PubChem CID: 7074826

CALCULATED PROPERTIES

• Acid pKa: 5.7827916
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6149368
• LogD (pH = 7.4): 1.2910383
• Log P: 2.7954147
• Molar Refractivity: 116.3686 cm^3
• Polarizability: 42.12618 Å^3
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds