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

• ChemBase ID: 208223
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C26H27N3O2/c1-3-16-8-10-17(11-9-16)20-14-29-22(30)15-28(18-12-13-18)25(31)26(29,2)24-23(20)19-6-4-5-7-21(19)27-24/h4-11,18,20,27H,3,12-15H2,1-2H3/t20?,26-/m0/s1
• InChIKey: FSHCUIGWBOZMEV-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopropyl-9-(4-ethylphenyl)-2-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)-4-cyclopropyl-9-(4-ethylphenyl)-2-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: 164264133
• PubChem CID: 16402143

CALCULATED PROPERTIES

• Acid pKa: 14.902279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.586964
• LogD (pH = 7.4): 3.586964
• Log P: 3.586964
• Molar Refractivity: 120.1652 cm^3
• Polarizability: 47.384296 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