(8R)-6-[(E)-[(4-ethoxy-3-methoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196538
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1cc(c(cc1)OCC)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCOc1ccc(cc1OC)/C=N/N1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O4/c1-3-32-21-9-8-15(10-22(21)31-2)12-25-28-14-23(29)27-13-19-17(11-20(27)24(28)30)16-6-4-5-7-18(16)26-19/h4-10,12,20,26H,3,11,13-14H2,1-2H3/b25-12+/t20-/m1/s1
• InChIKey: TYJQBGXHPHQYTJ-GZQNEBGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-[(4-ethoxy-3-methoxyphenyl)methylidene]amino]-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: (8R)-6-[(E)-[(4-ethoxy-3-methoxyphenyl)methylidene]amino]-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: 164252448
• PubChem CID: 6876042

CALCULATED PROPERTIES

• Acid pKa: 15.228612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1888556
• LogD (pH = 7.4): 2.188904
• Log P: 2.1889048
• Molar Refractivity: 119.9093 cm^3
• Polarizability: 46.562668 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds