10-(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: 208911
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: c12c3c(c(=O)c4c2cccc4)c(ccc3n(c(=O)c1)C)NCCCCCC
• Canonical SMILES: CCCCCCNc1ccc2c3c1c(=O)c1ccccc1c3cc(=O)n2C
• InChI: InChI=1S/C23H24N2O2/c1-3-4-5-8-13-24-18-11-12-19-21-17(14-20(26)25(19)2)15-9-6-7-10-16(15)23(27)22(18)21/h6-7,9-12,14,24H,3-5,8,13H2,1-2H3
• InChIKey: QXDMGFARPQRPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(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: 10-(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: 164264821
• PubChem CID: 1807858

CALCULATED PROPERTIES

• Acid pKa: 19.309238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.714968
• LogD (pH = 7.4): 4.7163115
• Log P: 4.7163286
• Molar Refractivity: 119.7347 cm^3
• Polarizability: 41.101646 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds