3-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}-N-(2,4,6-trimethylphenyl)propanamide

• ChemBase ID: 28312
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: N1(C(=O)c2c(C1=O)ccnc2)CCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CCN1C(=O)c2c(C1=O)cncc2
• InChI: InChI=1S/C19H19N3O3/c1-11-8-12(2)17(13(3)9-11)21-16(23)5-7-22-18(24)14-4-6-20-10-15(14)19(22)25/h4,6,8-10H,5,7H2,1-3H3,(H,21,23)
• InChIKey: YXEYHGAXTVXZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}-N-(2,4,6-trimethylphenyl)propanamide
• IUPAC Traditional name: 3-{1,3-dioxopyrrolo[3,4-c]pyridin-2-yl}-N-(2,4,6-trimethylphenyl)propanamide
• Synonyms: 3-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-N-mesitylpropanamide

Database IDs

• MDL Number: MFCD09431199
• PubChem SID: 160991619
• PubChem CID: 17191056

CALCULATED PROPERTIES

• Acid pKa: 14.863773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.388893
• LogD (pH = 7.4): 2.3889875
• Log P: 2.3889887
• Molar Refractivity: 96.2395 cm^3
• Polarizability: 34.865826 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false