(2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-4-(2-methoxyethyl)-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: 208239
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCOC)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OC(C)C)cccc3
• InChI: InChI=1S/C28H33N3O5/c1-17(2)36-22-11-10-18(14-23(22)35-5)20-15-31-24(32)16-30(12-13-34-4)27(33)28(31,3)26-25(20)19-8-6-7-9-21(19)29-26/h6-11,14,17,20,29H,12-13,15-16H2,1-5H3/t20?,28-/m0/s1
• InChIKey: GGZPIALVGOOZNR-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-4-(2-methoxyethyl)-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-(4-isopropoxy-3-methoxyphenyl)-4-(2-methoxyethyl)-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: 164264149
• PubChem CID: 16402151

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5744743
• LogD (pH = 7.4): 2.5744743
• Log P: 2.5744743
• Molar Refractivity: 136.4491 cm^3
• Polarizability: 53.899918 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds