5-(piperidin-2-yl)-11-(thiophen-2-ylmethyl)-2,6,7,11-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol

• ChemBase ID: 62191
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n12c(nc3c(c1O)CN(Cc1sccc1)CC3)cc(n2)C1NCCCC1
• Canonical SMILES: Oc1c2CN(CCc2nc2n1nc(c2)C1CCCCN1)Cc1cccs1
• InChI: InChI=1S/C19H23N5OS/c25-19-14-12-23(11-13-4-3-9-26-13)8-6-15(14)21-18-10-17(22-24(18)19)16-5-1-2-7-20-16/h3-4,9-10,16,20,25H,1-2,5-8,11-12H2
• InChIKey: BKLCFAJESKRPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-2-yl)-11-(thiophen-2-ylmethyl)-2,6,7,11-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol
• IUPAC Traditional name: 5-(piperidin-2-yl)-11-(thiophen-2-ylmethyl)-2,6,7,11-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol
• Synonyms: 2-Piperidin-2-yl-7-thiophen-2-ylmethyl-5,6,7,8-tetrahydro-1,4,7,9a-tetraaza-cyclopenta[b]naphthalen-9-ol

Database IDs

• MDL Number: MFCD15143158
• PubChem SID: 162027930
• PubChem CID: 46949948

CALCULATED PROPERTIES

• Acid pKa: 8.267994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0790842
• LogD (pH = 7.4): 1.7270467
• Log P: 2.1319346
• Molar Refractivity: 112.3979 cm^3
• Polarizability: 39.32887 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false