(2S)-4-[(2,4-dichlorophenyl)methyl]-9-(3-ethoxy-4-propoxyphenyl)-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: 213670
• Molecular Formular: C33H33Cl2N3O4
• Molecular Mass: 606.53882
• Monoisotopic Mass: 605.18481191
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(cc(cc1)Cl)Cl)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C33H33Cl2N3O4/c1-4-14-42-27-13-11-20(15-28(27)41-5-2)24-18-38-29(39)19-37(17-21-10-12-22(34)16-25(21)35)32(40)33(38,3)31-30(24)23-8-6-7-9-26(23)36-31/h6-13,15-16,24,36H,4-5,14,17-19H2,1-3H3/t24?,33-/m0/s1
• InChIKey: JGAOPJKENZBGDS-RULBIBMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2,4-dichlorophenyl)methyl]-9-(3-ethoxy-4-propoxyphenyl)-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-[(2,4-dichlorophenyl)methyl]-9-(3-ethoxy-4-propoxyphenyl)-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: 164269580
• PubChem CID: 16405172

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.0167675
• LogD (pH = 7.4): 6.0167675
• Log P: 6.0167675
• Molar Refractivity: 164.4816 cm^3
• Polarizability: 64.69374 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds