(2S)-9-(4-ethylphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209472
• Molecular Formular: C31H31N3O2
• Molecular Mass: 477.59674
• Monoisotopic Mass: 477.24162725
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(cc1)C)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C31H31N3O2/c1-4-21-13-15-23(16-14-21)25-18-34-27(35)19-33(17-22-11-9-20(2)10-12-22)30(36)31(34,3)29-28(25)24-7-5-6-8-26(24)32-29/h5-16,25,32H,4,17-19H2,1-3H3/t25?,31-/m0/s1
• InChIKey: IXNGRIJRBZOWBY-KHTLXAHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-ethylphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164265382
• PubChem CID: 16402798

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.359294
• LogD (pH = 7.4): 5.359294
• Log P: 5.359294
• Molar Refractivity: 142.6078 cm^3
• Polarizability: 55.817577 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