3-{12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraen-4-yl}propanoic acid

• ChemBase ID: 12498
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(ccc2c(c1)c1c3n2CCN(C3CCC1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCN1CCn2c3C1CCCc3c1c2ccc(c1)C
• InChI: InChI=1S/C18H22N2O2/c1-12-5-6-15-14(11-12)13-3-2-4-16-18(13)20(15)10-9-19(16)8-7-17(21)22/h5-6,11,16H,2-4,7-10H2,1H3,(H,21,22)
• InChIKey: PLWCFMWYVHEBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraen-4-yl}propanoic acid
• IUPAC Traditional name: 3-{12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraen-4-yl}propanoic acid
• Synonyms: 3-(8-Methyl-1,2,3a,4,5,6-hexahydro-pyrazino-[3,2,1-jk]carbazol-3-yl)propionic acid

Database IDs

• MDL Number: MFCD00622215
• PubChem SID: 160975805
• PubChem CID: 2843633

CALCULATED PROPERTIES

• Acid pKa: 3.7549257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60949117
• LogD (pH = 7.4): 0.3995434
• Log P: 0.605781
• Molar Refractivity: 86.4994 cm^3
• Polarizability: 34.29173 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false