(15S)-13-(2-ethylphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 203018
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H25N3O2/c1-3-18-8-4-7-11-23(18)31-27(32)24-16-21-20-9-5-6-10-22(20)29-25(21)26(30(24)28(31)33)19-14-12-17(2)13-15-19/h4-15,24,26,29H,3,16H2,1-2H3/t24-,26?/m0/s1
• InChIKey: JMDDYQZNOQMINW-QSAPEBAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2-ethylphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(2-ethylphenyl)-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164258928
• PubChem CID: 16400489

CALCULATED PROPERTIES

• Acid pKa: 12.926652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9058228
• LogD (pH = 7.4): 5.9058213
• Log P: 5.9058228
• Molar Refractivity: 128.2148 cm^3
• Polarizability: 50.263676 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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