N-(2-methoxyethyl)-2-[(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: 203434
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C24H24N4O4/c1-24-20-16(15-7-3-5-9-18(15)26-20)11-13-27(24)23(31)28(22(24)30)19-10-6-4-8-17(19)21(29)25-12-14-32-2/h3-10,26H,11-14H2,1-2H3,(H,25,29)/t24-/m0/s1
• InChIKey: HJTJOWBYWOPWEW-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[(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)-2-[(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: 164259344
• PubChem CID: 6571195

CALCULATED PROPERTIES

• Acid pKa: 14.032761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.110278
• LogD (pH = 7.4): 2.110278
• Log P: 2.110278
• Molar Refractivity: 118.9805 cm^3
• Polarizability: 46.160442 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds