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

• ChemBase ID: 210163
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(OC)cccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccccc1OC
• InChI: InChI=1S/C29H27N3O3/c1-4-18-13-15-19(16-14-18)21-17-31-28(34)32(23-11-7-8-12-24(23)35-3)27(33)29(31,2)26-25(21)20-9-5-6-10-22(20)30-26/h5-16,21,30H,4,17H2,1-3H3/t21?,29-/m0/s1
• InChIKey: BNSGQXANJSHHFF-TXMUIZFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-methyl-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)-4-(2-methoxyphenyl)-2-methyl-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: 164266073
• PubChem CID: 16403159

CALCULATED PROPERTIES

• Acid pKa: 14.900775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3820324
• LogD (pH = 7.4): 5.3820324
• Log P: 5.3820324
• Molar Refractivity: 134.6339 cm^3
• Polarizability: 52.841255 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds