15-[(1-methylpiperidin-4-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

• ChemBase ID: 218945
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c12c3c(C(=O)c4c1cccc4)cccc3nc(c2)NC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Nc1nc2cccc3c2c(c1)c1ccccc1C3=O
• InChI: InChI=1S/C22H21N3O/c1-25-11-9-14(10-12-25)23-20-13-18-15-5-2-3-6-16(15)22(26)17-7-4-8-19(24-20)21(17)18/h2-8,13-14H,9-12H2,1H3,(H,23,24)
• InChIKey: PRGXBCIJYTUUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-[(1-methylpiperidin-4-yl)amino]-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
• IUPAC Traditional name: 15-[(1-methylpiperidin-4-yl)amino]-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

Database IDs

• PubChem SID: 164274855
• PubChem CID: 16408882

CALCULATED PROPERTIES

• Acid pKa: 19.83306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3898153
• LogD (pH = 7.4): 2.1296077
• Log P: 3.358275
• Molar Refractivity: 105.5914 cm^3
• Polarizability: 42.33922 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds