(2S)-4-(butan-2-yl)-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: 210809
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C(CC)C)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C(CC)C
• InChI: InChI=1S/C27H31N3O2/c1-5-17(3)29-16-23(31)30-15-21(19-13-11-18(6-2)12-14-19)24-20-9-7-8-10-22(20)28-25(24)27(30,4)26(29)32/h7-14,17,21,28H,5-6,15-16H2,1-4H3/t17?,21?,27-/m0/s1
• InChIKey: CYCISJJEWYAGFQ-NAHGBKNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(butan-2-yl)-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)-9-(4-ethylphenyl)-2-methyl-4-(sec-butyl)-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: 164266719
• PubChem CID: 16403501

CALCULATED PROPERTIES

• Acid pKa: 14.902279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.417305
• LogD (pH = 7.4): 4.417305
• Log P: 4.417305
• Molar Refractivity: 126.6454 cm^3
• Polarizability: 49.965137 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds