(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208186
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C27H31N3O4/c1-5-14-29-16-22(31)30-15-19(17-11-9-13-21(33-4)24(17)34-6-2)23-18-10-7-8-12-20(18)28-25(23)27(30,3)26(29)32/h7-13,19,28H,5-6,14-16H2,1-4H3/t19?,27-/m0/s1
• InChIKey: WGZNBYLHSDTHGL-NZVRHLSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-propyl-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)-2-methyl-4-propyl-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: 164264096
• PubChem CID: 16402121

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0842052
• LogD (pH = 7.4): 3.0842052
• Log P: 3.0842052
• Molar Refractivity: 130.2594 cm^3
• Polarizability: 51.36723 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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