5-ethyl-13,14-dimethoxy-1,4,5,8-tetraazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione

• ChemBase ID: 194295
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: N12c3c(C(=O)NC1c1c(C2=O)c(c(cc1)OC)OC)n(nc3)CC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2NC(=O)c2c1cnn2CC
• InChI: InChI=1S/C16H16N4O4/c1-4-19-12-9(7-17-19)20-14(18-15(12)21)8-5-6-10(23-2)13(24-3)11(8)16(20)22/h5-7,14H,4H2,1-3H3,(H,18,21)
• InChIKey: NIMKQHLUJOBMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-13,14-dimethoxy-1,4,5,8-tetraazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione
• IUPAC Traditional name: 5-ethyl-13,14-dimethoxy-1,4,5,8-tetraazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione

Database IDs

• PubChem SID: 164250205
• PubChem CID: 3511386

CALCULATED PROPERTIES

• Acid pKa: 10.015697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29840615
• LogD (pH = 7.4): 0.29748914
• Log P: 0.29842007
• Molar Refractivity: 96.4616 cm^3
• Polarizability: 31.710926 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds