tert-butyl 3-{8-hydroxy-2,6,7,11-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-5-yl}piperidine-1-carboxylate hydrochloride

• ChemBase ID: 62240
• Molecular Formular: C19H28ClN5O3
• Molecular Mass: 409.91032
• Monoisotopic Mass: 409.18806746
• SMILES: n12c(nc3c(c1O)CNCC3)cc(n2)C1CN(C(=O)OC(C)(C)C)CCC1.Cl
• Canonical SMILES: O=C(N1CCCC(C1)c1nn2c(c1)nc1c(c2O)CNCC1)OC(C)(C)C.Cl
• InChI: InChI=1S/C19H27N5O3.ClH/c1-19(2,3)27-18(26)23-8-4-5-12(11-23)15-9-16-21-14-6-7-20-10-13(14)17(25)24(16)22-15;/h9,12,20,25H,4-8,10-11H2,1-3H3;1H
• InChIKey: BJUWZXAKYRMVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{8-hydroxy-2,6,7,11-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-5-yl}piperidine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 3-{8-hydroxy-2,6,7,11-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-5-yl}piperidine-1-carboxylate hydrochloride
• Synonyms: 3-(9-Hydroxy-5,6,7,8-tetrahydro-1,4,7,9a-tetraaza-cyclopenta[b]naphthalen-2-yl)-piperidine-1-carboxylic acid tert-butyl ester hydrochloride

Database IDs

• MDL Number: MFCD21605864
• PubChem SID: 162027979
• PubChem CID: 71298608

CALCULATED PROPERTIES

• Acid pKa: 8.241016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.301633
• LogD (pH = 7.4): 0.15417218
• Log P: 0.6649535
• Molar Refractivity: 110.8518 cm^3
• Polarizability: 38.857147 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false