10-[(methylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

• ChemBase ID: 119737
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n12c(=O)c(cc3c1c(CC2)ccc3)CNC
• Canonical SMILES: CNCc1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C13H14N2O/c1-14-8-11-7-10-4-2-3-9-5-6-15(12(9)10)13(11)16/h2-4,7,14H,5-6,8H2,1H3
• InChIKey: MALXQKOSFVSXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(methylamino)methyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-11-one
• IUPAC Traditional name: 10-[(methylamino)methyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-11-one
• Synonyms: 5-((methylamino)methyl)-1H-pyrrolo[3,2,1-ij]quinolin-4(2H)-one

Database IDs

• PubChem SID: 162108166
• PubChem CID: 16394670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.076982
• LogD (pH = 7.4): -0.5771585
• Log P: 0.9415749
• Molar Refractivity: 64.2686 cm^3
• Polarizability: 24.314657 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds