(15S)-10-(3-methylphenyl)-13-[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: 203543
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(ccc2)C)[nH]c2c1cccc2)c1ccc(cc1)C(C)C
• Canonical SMILES: Cc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C29H27N3O2/c1-17(2)19-11-13-21(14-12-19)31-28(33)25-16-23-22-9-4-5-10-24(22)30-26(23)27(32(25)29(31)34)20-8-6-7-18(3)15-20/h4-15,17,25,27,30H,16H2,1-3H3/t25-,27?/m0/s1
• InChIKey: APPASPBEFPFHKC-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10-(3-methylphenyl)-13-[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-(4-isopropylphenyl)-10-(3-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: 164259453
• PubChem CID: 16400790

CALCULATED PROPERTIES

• Acid pKa: 12.9277315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.192842
• LogD (pH = 7.4): 6.1928406
• Log P: 6.192842
• Molar Refractivity: 132.7634 cm^3
• Polarizability: 52.1075 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