(2S)-4-[2-(2,4-dichlorophenyl)ethyl]-9-(2-methoxyphenyl)-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: 209402
• Molecular Formular: C30H27Cl2N3O3
• Molecular Mass: 548.45968
• Monoisotopic Mass: 547.1429471
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c(cc(cc1)Cl)Cl)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C30H27Cl2N3O3/c1-30-28-27(21-8-3-5-9-24(21)33-28)22(20-7-4-6-10-25(20)38-2)16-35(30)26(36)17-34(29(30)37)14-13-18-11-12-19(31)15-23(18)32/h3-12,15,22,33H,13-14,16-17H2,1-2H3/t22?,30-/m0/s1
• InChIKey: YODAJHCYUXGSTG-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(2,4-dichlorophenyl)ethyl]-9-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 164265312
• PubChem CID: 16402761

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2269616
• LogD (pH = 7.4): 5.2269616
• Log P: 5.2269616
• Molar Refractivity: 148.7522 cm^3
• Polarizability: 58.489697 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds