(2S)-4-(2-ethoxyphenyl)-8-(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: 209842
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(OCC)cccc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: CCOc1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C29H27N3O4/c1-4-36-24-16-10-8-14-22(24)32-27(33)29(2)26-25(19-12-5-7-13-21(19)30-26)20(17-31(29)28(32)34)18-11-6-9-15-23(18)35-3/h5-16,20,30H,4,17H2,1-3H3/t20?,29-/m0/s1
• InChIKey: DBBILKSAEHCDTR-PRTIIRGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-ethoxyphenyl)-8-(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)-4-(2-ethoxyphenyl)-8-(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: 164265752
• PubChem CID: 16402983

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6231794
• LogD (pH = 7.4): 4.6231794
• Log P: 4.6231794
• Molar Refractivity: 136.2035 cm^3
• Polarizability: 53.581226 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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