1-butyl-14-methyl-3,12-diazatetracyclo[10.3.1.13,14.05,10]heptadeca-5,7,9-triene-4,11,15-trione

• ChemBase ID: 200966
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C12(C(=O)C3(CN(C(=O)c4c(C(=O)N(C1)C3)cccc4)C2)CCCC)C
• Canonical SMILES: CCCCC12CN3CC(C2=O)(CN(C1)C(=O)c1c(C3=O)cccc1)C
• InChI: InChI=1S/C20H24N2O3/c1-3-4-9-20-12-21-10-19(2,18(20)25)11-22(13-20)17(24)15-8-6-5-7-14(15)16(21)23/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: DWIGLGDYKIWCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-14-methyl-3,12-diazatetracyclo[10.3.1.1^3,^1^4.0^5,^1^0]heptadeca-5,7,9-triene-4,11,15-trione
• IUPAC Traditional name: 1-butyl-14-methyl-3,12-diazatetracyclo[10.3.1.1^3,^1^4.0^5,^1^0]heptadeca-5,7,9-triene-4,11,15-trione

Database IDs

• PubChem SID: 164256876
• PubChem CID: 1806082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5595083
• LogD (pH = 7.4): 2.5595129
• Log P: 2.559513
• Molar Refractivity: 95.2578 cm^3
• Polarizability: 35.994152 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds