(2S)-4-[2-(4-chlorophenyl)ethyl]-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: 210442
• Molecular Formular: C30H28ClN3O2
• Molecular Mass: 498.01522
• Monoisotopic Mass: 497.18700483
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C30H28ClN3O2/c1-19-7-11-21(12-8-19)24-17-34-26(35)18-33(16-15-20-9-13-22(31)14-10-20)29(36)30(34,2)28-27(24)23-5-3-4-6-25(23)32-28/h3-14,24,32H,15-18H2,1-2H3/t24?,30-/m0/s1
• InChIKey: MMEZYXPTFOUYEJ-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-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: 164266352
• PubChem CID: 16403296

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2940097
• LogD (pH = 7.4): 5.2940097
• Log P: 5.2940097
• Molar Refractivity: 142.5254 cm^3
• Polarizability: 55.879288 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds