16-(hexylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 185854
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)ccc3)C)NCCCCCC
• Canonical SMILES: CCCCCCNc1c(=O)n(C)c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C23H24N2O2/c1-3-4-5-8-14-24-21-20-15-10-6-7-11-16(15)22(26)17-12-9-13-18(19(17)20)25(2)23(21)27/h6-7,9-13,24H,3-5,8,14H2,1-2H3
• InChIKey: PQMYGHGVVROBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(hexylamino)-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 16-(hexylamino)-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164241764
• PubChem CID: 3106279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.142063
• LogD (pH = 7.4): 4.142125
• Log P: 4.1421256
• Molar Refractivity: 117.9404 cm^3
• Polarizability: 41.095066 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds