(8S)-6-[(E)-[(2,5-dimethoxyphenyl)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: 202142
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1c(ccc(c1)OC)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccc(cc1/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)OC
• InChI: InChI=1S/C25H26N4O4/c1-25(2)23-18(17-7-5-6-8-19(17)27-23)12-20-24(31)28(14-22(30)29(20)25)26-13-15-11-16(32-3)9-10-21(15)33-4/h5-11,13,20,27H,12,14H2,1-4H3/b26-13+/t20-/m0/s1
• InChIKey: IHGYGSGRTMWIQS-SCRDLHCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(2,5-dimethoxyphenyl)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)-[(2,5-dimethoxyphenyl)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: 164258052
• PubChem CID: 16400001

CALCULATED PROPERTIES

• Acid pKa: 15.111839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5292342
• LogD (pH = 7.4): 2.5292482
• Log P: 2.5292485
• Molar Refractivity: 124.2177 cm^3
• Polarizability: 48.40293 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds