3-[2-(piperazin-1-yl)ethyl]-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 113152
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCN1CCNCC1
• Canonical SMILES: O=c1n(CCN2CCNCC2)c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C18H19N3O2/c22-17-14-5-1-3-13-4-2-6-15(16(13)14)18(23)21(17)12-11-20-9-7-19-8-10-20/h1-6,19H,7-12H2
• InChIKey: GVQODYIMYLMYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperazin-1-yl)ethyl]-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-[2-(piperazin-1-yl)ethyl]-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 2-(2-piperazin-1-ylethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

Database IDs

• MDL Number: MFCD01166074
• PubChem SID: 162097775
• PubChem CID: 2769940

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.739149
• LogD (pH = 7.4): -0.42302284
• Log P: 1.389292
• Molar Refractivity: 89.4362 cm^3
• Polarizability: 35.015663 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.425

Product Information

• Purity: 95+%