2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(6-methoxypyridin-3-yl)acetamide

• ChemBase ID: 226062
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C20H20N4O4/c1-28-18-9-8-13(11-21-18)22-17(25)12-24-15-6-3-2-5-14(15)19(26)23-10-4-7-16(23)20(24)27/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3,(H,22,25)/t16-/m0/s1
• InChIKey: WBFHEEBSZPDECS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(6-methoxypyridin-3-yl)acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(6-methoxypyridin-3-yl)acetamide

Database IDs

• PubChem SID: 164281972
• PubChem CID: 44777284

CALCULATED PROPERTIES

• Acid pKa: 12.069385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82334596
• LogD (pH = 7.4): 0.8234855
• Log P: 0.8234965
• Molar Refractivity: 102.6176 cm^3
• Polarizability: 38.262238 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds