(2S)-9-(2-ethoxy-3-methoxyphenyl)-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: 208251
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCOC)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: COCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C27H31N3O5/c1-5-35-24-17(10-8-12-21(24)34-4)19-15-30-22(31)16-29(13-14-33-3)26(32)27(30,2)25-23(19)18-9-6-7-11-20(18)28-25/h6-12,19,28H,5,13-16H2,1-4H3/t19?,27-/m0/s1
• InChIKey: HYYYVYGPHMSIBG-NZVRHLSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-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
• IUPAC Traditional name: (2S)-9-(2-ethoxy-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: 164264161
• PubChem CID: 16402158

CALCULATED PROPERTIES

• Acid pKa: 14.901114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1578994
• LogD (pH = 7.4): 2.1578994
• Log P: 2.1578994
• Molar Refractivity: 132.0303 cm^3
• Polarizability: 52.059204 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds