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

• ChemBase ID: 181066
• Molecular Formular: C22H16N4O4
• Molecular Mass: 400.38684
• Monoisotopic Mass: 400.11715501
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)c2cc(OC)ccc2)NN=C1C(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: COc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)NN=C2C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H16N4O4/c1-30-14-7-4-6-13(11-14)26-21(28)17-18(24-25-19(17)22(26)29)20(27)16-10-9-12-5-2-3-8-15(12)23-16/h2-11,17,19,25H,1H3/t17-,19+/m1/s1
• InChIKey: HUNBPMYMZFXCKK-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236976
• PubChem CID: 7074809

CALCULATED PROPERTIES

• Acid pKa: 5.817197
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6262894
• LogD (pH = 7.4): 1.316373
• Log P: 2.7954147
• Molar Refractivity: 116.3686 cm^3
• Polarizability: 42.124584 Å^3
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds