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

• ChemBase ID: 197646
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccc(cc1)C)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H25N3O2/c1-18-11-13-19(14-12-18)16-30-17-25(32)31-24(28(30)33)15-22-21-9-5-6-10-23(21)29-26(22)27(31)20-7-3-2-4-8-20/h2-14,24,27,29H,15-17H2,1H3/t24-,27?/m0/s1
• InChIKey: ZYMQZIUGZFDEFL-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-methylphenyl)methyl]-2-phenyl-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)-6-[(4-methylphenyl)methyl]-2-phenyl-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: 164253556
• PubChem CID: 16399008

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.254001
• LogD (pH = 7.4): 4.254001
• Log P: 4.254001
• Molar Refractivity: 127.9685 cm^3
• Polarizability: 50.359818 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds