10-(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: 185606
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: c12c3c(c(=O)c4c2cccc4)c(ccc3n(c(=O)c1)C)NCCCC
• Canonical SMILES: CCCCNc1ccc2c3c1c(=O)c1ccccc1c3cc(=O)n2C
• InChI: InChI=1S/C21H20N2O2/c1-3-4-11-22-16-9-10-17-19-15(12-18(24)23(17)2)13-7-5-6-8-14(13)21(25)20(16)19/h5-10,12,22H,3-4,11H2,1-2H3
• InChIKey: NWWZJLRZCYKKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(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: 10-(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: 164241516
• PubChem CID: 1797719

CALCULATED PROPERTIES

• Acid pKa: 19.310043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.825662
• LogD (pH = 7.4): 3.827172
• Log P: 3.8271914
• Molar Refractivity: 110.5327 cm^3
• Polarizability: 37.413105 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds