(2S)-4-(2-ethoxyphenyl)-8-(4-ethylphenyl)-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: 209904
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(OCC)cccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCOc1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)CC)cccc3
• InChI: InChI=1S/C30H29N3O3/c1-4-19-14-16-20(17-15-19)22-18-32-29(35)33(24-12-8-9-13-25(24)36-5-2)28(34)30(32,3)27-26(22)21-10-6-7-11-23(21)31-27/h6-17,22,31H,4-5,18H2,1-3H3/t22?,30-/m0/s1
• InChIKey: TUHLUEJAHGQTMZ-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-ethoxyphenyl)-8-(4-ethylphenyl)-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)-4-(2-ethoxyphenyl)-8-(4-ethylphenyl)-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: 164265814
• PubChem CID: 16403020

CALCULATED PROPERTIES

• Acid pKa: 14.900775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7388406
• LogD (pH = 7.4): 5.7388406
• Log P: 5.7388406
• Molar Refractivity: 139.3825 cm^3
• Polarizability: 54.685894 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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