(2S)-4-(2-ethylphenyl)-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: 208189
• Molecular Formular: C30H29N3O2
• Molecular Mass: 463.57016
• Monoisotopic Mass: 463.22597718
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(CC)cccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccccc1CC
• InChI: InChI=1S/C30H29N3O2/c1-4-19-14-16-21(17-15-19)23-18-32-29(35)33(25-13-9-6-10-20(25)5-2)28(34)30(32,3)27-26(23)22-11-7-8-12-24(22)31-27/h6-17,23,31H,4-5,18H2,1-3H3/t23?,30-/m0/s1
• InChIKey: IRZDQGDTBVVHIX-POYPGSECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-ethylphenyl)-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-ethylphenyl)-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: 164264099
• PubChem CID: 16402123

CALCULATED PROPERTIES

• Acid pKa: 14.900775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.497694
• LogD (pH = 7.4): 6.497694
• Log P: 6.497694
• Molar Refractivity: 137.8129 cm^3
• Polarizability: 53.95509 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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