(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202266
• Molecular Formular: C30H27N3O5
• Molecular Mass: 509.55248
• Monoisotopic Mass: 509.19507098
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc2c(OCO2)cc1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H27N3O5/c1-2-36-24-10-6-4-8-20(24)29-28-21(19-7-3-5-9-22(19)31-28)14-23-30(35)32(16-27(34)33(23)29)15-18-11-12-25-26(13-18)38-17-37-25/h3-13,23,29,31H,2,14-17H2,1H3/t23-,29?/m0/s1
• InChIKey: NRCFQPLRNJFAQZ-QASNXKAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258176
• PubChem CID: 16400054

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5629501
• LogD (pH = 7.4): 3.5629501
• Log P: 3.5629501
• Molar Refractivity: 139.906 cm^3
• Polarizability: 55.376255 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds