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

• ChemBase ID: 201660
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccccc1)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C28H25N3O2/c1-18-8-7-11-20(14-18)27-26-22(21-12-5-6-13-23(21)29-26)15-24-28(33)30(17-25(32)31(24)27)16-19-9-3-2-4-10-19/h2-14,24,27,29H,15-17H2,1H3/t24-,27?/m0/s1
• InChIKey: XTLADFSUJOHWKD-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-2-(3-methylphenyl)-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-benzyl-2-(3-methylphenyl)-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: 164257570
• PubChem CID: 16399898

CALCULATED PROPERTIES

• Acid pKa: 15.169929
• 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: 50.359863 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