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

• ChemBase ID: 199039
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: C1(=O)N(C(=O)[C@H]2N1C(c1c(C2)c2c([nH]1)cccc2)c1ccc(cc1)C(C)C)C1CCCCC1
• Canonical SMILES: O=C1N(C2CCCCC2)C(=O)N2[C@H]1Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C28H31N3O2/c1-17(2)18-12-14-19(15-13-18)26-25-22(21-10-6-7-11-23(21)29-25)16-24-27(32)30(28(33)31(24)26)20-8-4-3-5-9-20/h6-7,10-15,17,20,24,26,29H,3-5,8-9,16H2,1-2H3/t24-,26?/m0/s1
• InChIKey: JUKJYYXSCZQVDF-QSAPEBAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-cyclohexyl-10-[4-(propan-2-yl)phenyl]-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-cyclohexyl-10-(4-isopropylphenyl)-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: 164254949
• PubChem CID: 16399316

CALCULATED PROPERTIES

• Acid pKa: 14.661571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8207326
• LogD (pH = 7.4): 5.8207326
• Log P: 5.8207326
• Molar Refractivity: 128.9588 cm^3
• Polarizability: 51.072697 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds