5-(piperidin-2-yl)-12-(propan-2-yl)-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol hydrochloride

• ChemBase ID: 62233
• Molecular Formular: C17H26ClN5O
• Molecular Mass: 351.87424
• Monoisotopic Mass: 351.18258816
• SMILES: n12c(nc3c(c1O)CCN(C3)C(C)C)cc(n2)C1NCCCC1.Cl
• Canonical SMILES: CC(N1CCc2c(C1)nc1n(c2O)nc(c1)C1CCCCN1)C.Cl
• InChI: InChI=1S/C17H25N5O.ClH/c1-11(2)21-8-6-12-15(10-21)19-16-9-14(20-22(16)17(12)23)13-5-3-4-7-18-13;/h9,11,13,18,23H,3-8,10H2,1-2H3;1H
• InChIKey: XXDOUQIQVFERPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-2-yl)-12-(propan-2-yl)-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol hydrochloride
• IUPAC Traditional name: 12-isopropyl-5-(piperidin-2-yl)-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol hydrochloride
• Synonyms: 6-Isopropyl-2-piperidin-2-yl-5,6,7,8-tetrahydro-1,4,6,9a-tetraaza-cyclopenta[b]naphthalen-9-ol hydrochloride

Database IDs

• MDL Number: MFCD21605859
• PubChem SID: 162027972
• PubChem CID: 71298603

CALCULATED PROPERTIES

• Acid pKa: 8.818308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.96375865
• LogD (pH = 7.4): 0.9848078
• Log P: 1.5215669
• Molar Refractivity: 100.1184 cm^3
• Polarizability: 34.76146 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false