(8S)-6-[(E)-[(2-ethoxyphenyl)methylidene]amino]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 195664
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1c(OCC)cccc1)c1c([nH]2)cccc1
• Canonical SMILES: CCOc1ccccc1/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O3/c1-4-32-21-12-8-5-9-16(21)14-26-28-15-22(30)29-20(24(28)31)13-18-17-10-6-7-11-19(17)27-23(18)25(29,2)3/h5-12,14,20,27H,4,13,15H2,1-3H3/b26-14+/t20-/m0/s1
• InChIKey: UMXIPEBNXJJUKT-MOYYISEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(2-ethoxyphenyl)methylidene]amino]-2,2-dimethyl-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-[(E)-[(2-ethoxyphenyl)methylidene]amino]-2,2-dimethyl-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: 164251574
• PubChem CID: 16398625

CALCULATED PROPERTIES

• Acid pKa: 15.111843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0437016
• LogD (pH = 7.4): 3.0437274
• Log P: 3.0437276
• Molar Refractivity: 122.5031 cm^3
• Polarizability: 47.728703 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds