N-(4-methoxyphenyl)-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: 202345
• Molecular Formular: C28H24N4O4
• Molecular Mass: 480.51456
• Monoisotopic Mass: 480.17975527
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(cc3)OC)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C28H24N4O4/c1-28-24-22(21-5-3-4-6-23(21)30-24)15-16-31(28)27(35)32(26(28)34)19-11-7-17(8-12-19)25(33)29-18-9-13-20(36-2)14-10-18/h3-14,30H,15-16H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: VBMISHSFTQAGMC-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164258255
• PubChem CID: 6570453

CALCULATED PROPERTIES

• Acid pKa: 11.813147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0171504
• LogD (pH = 7.4): 4.0171347
• Log P: 4.0171504
• Molar Refractivity: 135.9586 cm^3
• Polarizability: 52.2298 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