16-(butylamino)-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: 193498
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)ccc3)C)NCCCC
• Canonical SMILES: CCCCNc1c(=O)n(C)c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C21H20N2O2/c1-3-4-12-22-19-18-13-8-5-6-9-14(13)20(24)15-10-7-11-16(17(15)18)23(2)21(19)25/h5-11,22H,3-4,12H2,1-2H3
• InChIKey: XBTMSTNRBIQWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(butylamino)-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-(butylamino)-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: 164249408
• PubChem CID: 1796110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2529256
• LogD (pH = 7.4): 3.2529876
• Log P: 3.2529883
• Molar Refractivity: 108.7384 cm^3
• Polarizability: 37.406548 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds