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

• ChemBase ID: 62211
• Molecular Formular: C20H24ClN5O
• Molecular Mass: 385.89046
• Monoisotopic Mass: 385.16693809
• SMILES: n12c(nc3c(c1O)CN(CC3)Cc1ccccc1)cc(n2)C1NCCC1.Cl
• Canonical SMILES: Oc1c2CN(CCc2nc2n1nc(c2)C1CCCN1)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H23N5O.ClH/c26-20-15-13-24(12-14-5-2-1-3-6-14)10-8-16(15)22-19-11-18(23-25(19)20)17-7-4-9-21-17;/h1-3,5-6,11,17,21,26H,4,7-10,12-13H2;1H
• InChIKey: PDZLDYXQAPGGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-benzyl-5-(pyrrolidin-2-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-(pyrrolidin-2-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-pyrrolidin-2-yl-5,6,7,8-tetrahydro-1,4,7,9a-tetraaza-cyclopenta[b]naphthalen-9-ol hydrochloride

Database IDs

• MDL Number: MFCD21605842
• PubChem SID: 162027950
• PubChem CID: 71298587

CALCULATED PROPERTIES

• Acid pKa: 8.356325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9127911
• LogD (pH = 7.4): 0.60788924
• Log P: 1.3878818
• Molar Refractivity: 110.907 cm^3
• Polarizability: 38.828377 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