(2S)-4-[2-(2,4-dichlorophenyl)ethyl]-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: 208988
• Molecular Formular: C31H29Cl2N3O2
• Molecular Mass: 546.48686
• Monoisotopic Mass: 545.16368254
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c(cc(cc1)Cl)Cl)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C31H29Cl2N3O2/c1-3-19-8-10-20(11-9-19)24-17-36-27(37)18-35(15-14-21-12-13-22(32)16-25(21)33)30(38)31(36,2)29-28(24)23-6-4-5-7-26(23)34-29/h4-13,16,24,34H,3,14-15,17-18H2,1-2H3/t24?,31-/m0/s1
• InChIKey: NTAMNFRTKJVXGX-KEASEGHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(2,4-dichlorophenyl)ethyl]-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-[2-(2,4-dichlorophenyl)ethyl]-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: 164264898
• PubChem CID: 16402536

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.342623
• LogD (pH = 7.4): 6.342623
• Log P: 6.342623
• Molar Refractivity: 151.9312 cm^3
• Polarizability: 59.576824 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds