N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 192621
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)NC(=O)Cc1ccc(cc1)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O4/c1-25(2)23-18(17-6-4-5-7-19(17)26-23)13-20-24(32)28(14-22(31)29(20)25)27-21(30)12-15-8-10-16(33-3)11-9-15/h4-11,20,26H,12-14H2,1-3H3,(H,27,30)/t20-/m0/s1
• InChIKey: GHBWJNVADOUNKN-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]-2-(4-methoxyphenyl)acetamide

Database IDs

• PubChem SID: 164248531
• PubChem CID: 1784363

CALCULATED PROPERTIES

• Acid pKa: 10.36354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7925562
• LogD (pH = 7.4): 1.7921432
• Log P: 1.7925615
• Molar Refractivity: 122.2432 cm^3
• Polarizability: 48.21744 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds