(2S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 210711
• Molecular Formular: C28H24N4O4
• Molecular Mass: 480.51456
• Monoisotopic Mass: 480.17975527
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc([N+](=O)[O-])cc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C28H24N4O4/c1-3-17-8-10-18(11-9-17)22-16-30-27(34)31(19-12-14-20(15-13-19)32(35)36)26(33)28(30,2)25-24(22)21-6-4-5-7-23(21)29-25/h4-15,22,29H,3,16H2,1-2H3/t22?,28-/m0/s1
• InChIKey: WZWPSWFWXBLSCS-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164266621
• PubChem CID: 16403448

CALCULATED PROPERTIES

• Acid pKa: 14.900775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.479688
• LogD (pH = 7.4): 5.479688
• Log P: 5.479688
• Molar Refractivity: 135.4954 cm^3
• Polarizability: 52.15796 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds