(8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 204415
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(C)C)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C27H31N3O4/c1-5-34-22-11-10-17(12-23(22)33-4)26-25-19(18-8-6-7-9-20(18)28-25)13-21-27(32)29(14-16(2)3)15-24(31)30(21)26/h6-12,16,21,26,28H,5,13-15H2,1-4H3/t21-,26?/m0/s1
• InChIKey: YIENDPXLVVTARO-GVNKFJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-methylpropyl)-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)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-methylpropyl)-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: 164260325
• PubChem CID: 16401130

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3018754
• LogD (pH = 7.4): 3.3018754
• Log P: 3.3018754
• Molar Refractivity: 129.7339 cm^3
• Polarizability: 51.36627 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds