2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 226149
• Molecular Formular: C23H25N3O6
• Molecular Mass: 439.4611
• Monoisotopic Mass: 439.17433554
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C23H25N3O6/c1-30-18-11-14(12-19(31-2)21(18)32-3)24-20(27)13-26-16-8-5-4-7-15(16)22(28)25-10-6-9-17(25)23(26)29/h4-5,7-8,11-12,17H,6,9-10,13H2,1-3H3,(H,24,27)/t17-/m0/s1
• InChIKey: RAVUMGCWJIAZFO-KRWDZBQOSA-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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164282059
• PubChem CID: 71692121

CALCULATED PROPERTIES

• Acid pKa: 12.22711
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1313686
• LogD (pH = 7.4): 1.1313624
• Log P: 1.1313689
• Molar Refractivity: 117.3874 cm^3
• Polarizability: 44.210953 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds