11-(propan-2-yl)-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: 62214
• Molecular Formular: C16H24ClN5O
• Molecular Mass: 337.84766
• Monoisotopic Mass: 337.16693809
• SMILES: n12c(nc3c(c1O)CN(CC3)C(C)C)cc(n2)C1NCCC1.Cl
• Canonical SMILES: CC(N1CCc2c(C1)c(O)n1c(n2)cc(n1)C1CCCN1)C.Cl
• InChI: InChI=1S/C16H23N5O.ClH/c1-10(2)20-7-5-12-11(9-20)16(22)21-15(18-12)8-14(19-21)13-4-3-6-17-13;/h8,10,13,17,22H,3-7,9H2,1-2H3;1H
• InChIKey: ZYYKUXSKWPKCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605844
• PubChem SID: 162027953
• PubChem CID: 71298589

CALCULATED PROPERTIES

• Acid pKa: 8.357378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1701937
• LogD (pH = 7.4): -0.41924918
• Log P: 0.43610778
• Molar Refractivity: 95.4618 cm^3
• Polarizability: 32.92051 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