(15S)-13-benzyl-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: 200624
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)N2[C@H]1Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O2/c1-18(2)20-12-14-21(15-13-20)27-26-23(22-10-6-7-11-24(22)30-26)16-25-28(33)31(29(34)32(25)27)17-19-8-4-3-5-9-19/h3-15,18,25,27,30H,16-17H2,1-2H3/t25-,27?/m0/s1
• InChIKey: FEZSASLVQYQVCM-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-benzyl-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-benzyl-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: 164256534
• PubChem CID: 16399681

CALCULATED PROPERTIES

• Acid pKa: 14.65984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.745935
• LogD (pH = 7.4): 5.745935
• Log P: 5.745935
• Molar Refractivity: 132.5572 cm^3
• Polarizability: 52.203827 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds