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

• ChemBase ID: 208135
• Molecular Formular: C28H27N3O3
• Molecular Mass: 453.53228
• Monoisotopic Mass: 453.20524174
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1occc1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccco1
• InChI: InChI=1S/C28H27N3O3/c1-3-18-10-12-19(13-11-18)22-16-31-24(32)17-30(15-20-7-6-14-34-20)27(33)28(31,2)26-25(22)21-8-4-5-9-23(21)29-26/h4-14,22,29H,3,15-17H2,1-2H3/t22?,28-/m0/s1
• InChIKey: KCFDBDXVRJFLDM-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-4-(furan-2-ylmethyl)-2-methyl-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-(4-ethylphenyl)-4-(furan-2-ylmethyl)-2-methyl-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: 164264045
• PubChem CID: 16402100

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.906119
• LogD (pH = 7.4): 3.906119
• Log P: 3.906119
• Molar Refractivity: 129.9575 cm^3
• Polarizability: 50.874035 Å^3
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds