(2S)-8-(3-ethoxy-4-propoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 208506
• Molecular Formular: C32H33N3O5
• Molecular Mass: 539.62152
• Monoisotopic Mass: 539.24202117
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(OC)cccc2)CC(c2c1[nH]c1c2cccc1)c1cc(c(cc1)OCCC)OCC)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccccc1OC
• InChI: InChI=1S/C32H33N3O5/c1-5-17-40-26-16-15-20(18-27(26)39-6-2)22-19-34-31(37)35(24-13-9-10-14-25(24)38-4)30(36)32(34,3)29-28(22)21-11-7-8-12-23(21)33-29/h7-16,18,22,33H,5-6,17,19H2,1-4H3/t22?,32-/m0/s1
• InChIKey: NRJQMNYBKFANLO-LKYSYNKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164264416
• PubChem CID: 16402281

CALCULATED PROPERTIES

• Acid pKa: 14.900756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.344838
• LogD (pH = 7.4): 5.344838
• Log P: 5.344838
• Molar Refractivity: 151.9393 cm^3
• Polarizability: 59.779583 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers & Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds