(8S)-2-(2-methylphenyl)-6-(1-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202249
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(c1ccccc1)C)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccccc2C)[nH]c2c1cccc2)C(c1ccccc1)C
• InChI: InChI=1S/C29H27N3O2/c1-18-10-6-7-13-21(18)28-27-23(22-14-8-9-15-24(22)30-27)16-25-29(34)31(17-26(33)32(25)28)19(2)20-11-4-3-5-12-20/h3-15,19,25,28,30H,16-17H2,1-2H3/t19?,25-,28?/m0/s1
• InChIKey: IQFIOUOQMISOIJ-GPYVYJEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-methylphenyl)-6-(1-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(2-methylphenyl)-6-(1-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258159
• PubChem CID: 16400045

CALCULATED PROPERTIES

• Acid pKa: 15.1697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6705766
• LogD (pH = 7.4): 4.6705766
• Log P: 4.6705766
• Molar Refractivity: 132.3873 cm^3
• Polarizability: 52.205524 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds