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

• ChemBase ID: 209453
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccccc1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O2/c1-19-12-14-21(15-13-19)23-17-32-25(33)18-31(16-20-8-4-3-5-9-20)28(34)29(32,2)27-26(23)22-10-6-7-11-24(22)30-27/h3-15,23,30H,16-18H2,1-2H3/t23?,29-/m0/s1
• InChIKey: JZCQMWMZJHQOFI-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-2-methyl-9-(4-methylphenyl)-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-benzyl-2-methyl-9-(4-methylphenyl)-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: 164265363
• PubChem CID: 16402786

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.401304
• LogD (pH = 7.4): 4.401304
• Log P: 4.401304
• Molar Refractivity: 132.9656 cm^3
• Polarizability: 52.206448 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (9:1)
• Classification: Derivatives & analogs of Natural Compounds