11-(pyrrolidin-1-yl)-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10-tetraen-13-one

• ChemBase ID: 221967
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: n1c([nH]c(=O)c2c1ncc1c2CCC1)N1CCCC1
• Canonical SMILES: O=c1[nH]c(nc2c1c1CCCc1cn2)N1CCCC1
• InChI: InChI=1S/C14H16N4O/c19-13-11-10-5-3-4-9(10)8-15-12(11)16-14(17-13)18-6-1-2-7-18/h8H,1-7H2,(H,15,16,17,19)
• InChIKey: LRYMNTTXQQGTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(pyrrolidin-1-yl)-8,10,12-triazatricyclo[7.4.0.0^2,^6]trideca-1,6,8,10-tetraen-13-one
• IUPAC Traditional name: 11-(pyrrolidin-1-yl)-8,10,12-triazatricyclo[7.4.0.0^2,^6]trideca-1,6,8,10-tetraen-13-one

Database IDs

• PubChem SID: 164277877
• PubChem CID: 30464886

CALCULATED PROPERTIES

• Acid pKa: 10.700059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8266181
• LogD (pH = 7.4): 1.8267223
• Log P: 1.8269153
• Molar Refractivity: 74.8368 cm^3
• Polarizability: 26.523186 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds