(2S)-4-[(3,4-dichlorophenyl)methyl]-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: 209550
• Molecular Formular: C30H27Cl2N3O2
• Molecular Mass: 532.46028
• Monoisotopic Mass: 531.14803248
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(c(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)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C30H27Cl2N3O2/c1-3-18-8-11-20(12-9-18)22-16-35-26(36)17-34(15-19-10-13-23(31)24(32)14-19)29(37)30(35,2)28-27(22)21-6-4-5-7-25(21)33-28/h4-14,22,33H,3,15-17H2,1-2H3/t22?,30-/m0/s1
• InChIKey: KFPRUBNCZWSGRR-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(3,4-dichlorophenyl)methyl]-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-[(3,4-dichlorophenyl)methyl]-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: 164265460
• PubChem CID: 16402838

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0539618
• LogD (pH = 7.4): 6.0539618
• Log P: 6.0539618
• Molar Refractivity: 147.1762 cm^3
• Polarizability: 57.75913 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds