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

• ChemBase ID: 209778
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCC(C)C
• InChI: InChI=1S/C28H33N3O2/c1-5-19-10-12-20(13-11-19)22-16-31-24(32)17-30(15-14-18(2)3)27(33)28(31,4)26-25(22)21-8-6-7-9-23(21)29-26/h6-13,18,22,29H,5,14-17H2,1-4H3/t22?,28-/m0/s1
• InChIKey: DXLRHAQUORYXON-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-2-methyl-4-(3-methylbutyl)-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-(3-methylbutyl)-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: 164265688
• PubChem CID: 16402951

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7323174
• LogD (pH = 7.4): 4.7323174
• Log P: 4.7323174
• Molar Refractivity: 131.3762 cm^3
• Polarizability: 51.810574 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds