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

• ChemBase ID: 226317
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C24H27N3O5/c1-31-20-10-9-16(14-21(20)32-2)11-12-25-22(28)15-27-18-7-4-3-6-17(18)23(29)26-13-5-8-19(26)24(27)30/h3-4,6-7,9-10,14,19H,5,8,11-13,15H2,1-2H3,(H,25,28)/t19-/m0/s1
• InChIKey: RUOOWPRGWGKLRZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

Database IDs

• PubChem SID: 164282227
• PubChem CID: 46952781

CALCULATED PROPERTIES

• Acid pKa: 14.50209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2846059
• LogD (pH = 7.4): 1.284606
• Log P: 1.284606
• Molar Refractivity: 118.7334 cm^3
• Polarizability: 45.345955 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds