N-(2-methoxyethyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 198701
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NCCOC)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C24H24N4O4/c1-24-20-18(17-5-3-4-6-19(17)26-20)11-13-27(24)23(31)28(22(24)30)16-9-7-15(8-10-16)21(29)25-12-14-32-2/h3-10,26H,11-14H2,1-2H3,(H,25,29)/t24-/m0/s1
• InChIKey: FWDVGYOSQDFJDE-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164254611
• PubChem CID: 6568716

CALCULATED PROPERTIES

• Acid pKa: 14.424032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1102777
• LogD (pH = 7.4): 2.110278
• Log P: 2.110278
• Molar Refractivity: 118.9805 cm^3
• Polarizability: 46.158165 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds