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

• ChemBase ID: 209763
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(C)C)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC(C)C
• InChI: InChI=1S/C26H29N3O2/c1-16(2)13-28-15-22(30)29-14-20(18-11-9-17(3)10-12-18)23-19-7-5-6-8-21(19)27-24(23)26(29,4)25(28)31/h5-12,16,20,27H,13-15H2,1-4H3/t20?,26-/m0/s1
• InChIKey: YFMHJPPUYQOGSC-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-9-(4-methylphenyl)-4-(2-methylpropyl)-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)-2-methyl-9-(4-methylphenyl)-4-(2-methylpropyl)-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: 164265673
• PubChem CID: 16402944

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.921134
• LogD (pH = 7.4): 3.921134
• Log P: 3.921134
• Molar Refractivity: 122.0972 cm^3
• Polarizability: 48.120678 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds