(2S)-4-[2-(4-chlorophenyl)ethyl]-9-(4-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: 208028
• Molecular Formular: C30H28ClN3O3
• Molecular Mass: 514.01462
• Monoisotopic Mass: 513.18191945
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C30H28ClN3O3/c1-30-28-27(23-5-3-4-6-25(23)32-28)24(20-9-13-22(37-2)14-10-20)17-34(30)26(35)18-33(29(30)36)16-15-19-7-11-21(31)12-8-19/h3-14,24,32H,15-18H2,1-2H3/t24?,30-/m0/s1
• InChIKey: LPDCURYYVAMVRZ-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(4-chlorophenyl)ethyl]-9-(4-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-(4-chlorophenyl)ethyl]-9-(4-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: 164263938
• PubChem CID: 16402045

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.622917
• LogD (pH = 7.4): 4.622917
• Log P: 4.622917
• Molar Refractivity: 143.9474 cm^3
• Polarizability: 56.621475 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