N-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-carboxamide

• ChemBase ID: 201128
• Molecular Formular: C23H20N2O6
• Molecular Mass: 420.4147
• Monoisotopic Mass: 420.13213637
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3c(C(=O)NCCc1cc(c(cc1)OC)OC)cc2)O
• Canonical SMILES: COc1cc(CCNC(=O)c2ccc3c4c2cccc4c(=O)n(c3=O)O)ccc1OC
• InChI: InChI=1S/C23H20N2O6/c1-30-18-9-6-13(12-19(18)31-2)10-11-24-21(26)15-7-8-17-20-14(15)4-3-5-16(20)22(27)25(29)23(17)28/h3-9,12,29H,10-11H2,1-2H3,(H,24,26)
• InChIKey: VNTRMZYGWNJJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaene-8-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaene-8-carboxamide

Database IDs

• PubChem SID: 164257038
• PubChem CID: 42506525

CALCULATED PROPERTIES

• Acid pKa: 7.4667964
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.447183
• LogD (pH = 7.4): 2.184474
• Log P: 2.4518263
• Molar Refractivity: 113.7987 cm^3
• Polarizability: 43.422283 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds