(2S)-9-(2-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-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: 208456
• Molecular Formular: C31H31N3O4
• Molecular Mass: 509.59554
• Monoisotopic Mass: 509.23145649
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(cc1)OC)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C31H31N3O4/c1-31-29-28(23-9-4-6-10-25(23)32-29)24(22-8-5-7-11-26(22)38-3)18-34(31)27(35)19-33(30(31)36)17-16-20-12-14-21(37-2)15-13-20/h4-15,24,32H,16-19H2,1-3H3/t24?,31-/m0/s1
• InChIKey: BIGGILHCGPBSKX-KEASEGHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-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)-9-(2-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-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: 164264366
• PubChem CID: 16402259

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.861201
• LogD (pH = 7.4): 3.861201
• Log P: 3.861201
• Molar Refractivity: 145.6058 cm^3
• Polarizability: 57.285057 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds