N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 227664
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)Nc1cc2C(=O)N3C(C(=O)Nc2cc1)CCC3
• Canonical SMILES: O=C1Nc2ccc(cc2C(=O)N2C1CCC2)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H22N4O4/c1-11-9-12(2)24(3)21(29)17(11)19(27)22-13-6-7-15-14(10-13)20(28)25-8-4-5-16(25)18(26)23-15/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: XEPXVJKLPPWCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-13-yl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-13-yl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide

Database IDs

• PubChem SID: 164283574
• PubChem CID: 71754788

CALCULATED PROPERTIES

• Acid pKa: 12.038819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2123023
• LogD (pH = 7.4): 1.212293
• Log P: 1.2123024
• Molar Refractivity: 111.8567 cm^3
• Polarizability: 39.92901 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds