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

• ChemBase ID: 62215
• Molecular Formular: C21H26ClN5O
• Molecular Mass: 399.91704
• Monoisotopic Mass: 399.18258816
• SMILES: n12c(nc3c(c1O)CN(CC3)Cc1ccccc1)cc(n2)C1CNCCC1.Cl
• Canonical SMILES: Oc1c2CN(CCc2nc2n1nc(c2)C1CCCNC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C21H25N5O.ClH/c27-21-17-14-25(13-15-5-2-1-3-6-15)10-8-18(17)23-20-11-19(24-26(20)21)16-7-4-9-22-12-16;/h1-3,5-6,11,16,22,27H,4,7-10,12-14H2;1H
• InChIKey: JYXUFWAPDIVOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605845
• PubChem SID: 162027954
• PubChem CID: 71298590

CALCULATED PROPERTIES

• Acid pKa: 8.032449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6338626
• LogD (pH = 7.4): 1.0906364
• Log P: 1.7536125
• Molar Refractivity: 115.764 cm^3
• Polarizability: 40.592968 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