12-(propan-2-yl)-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene hydrochloride

• ChemBase ID: 54777
• Molecular Formular: C17H23ClN2
• Molecular Mass: 290.83092
• Monoisotopic Mass: 290.15497643
• SMILES: n12c3c(c4c1ccc(c4)C(C)C)CCCC3NCC2.Cl
• Canonical SMILES: CC(c1ccc2c(c1)c1CCCC3c1n2CCN3)C.Cl
• InChI: InChI=1S/C17H22N2.ClH/c1-11(2)12-6-7-16-14(10-12)13-4-3-5-15-17(13)19(16)9-8-18-15;/h6-7,10-11,15,18H,3-5,8-9H2,1-2H3;1H
• InChIKey: YBRMARXUDVZLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(propan-2-yl)-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene hydrochloride
• IUPAC Traditional name: 12-isopropyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene hydrochloride
• Synonyms: 8-Isopropyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride

Database IDs

• MDL Number: MFCD00427368
• PubChem SID: 162059540
• PubChem CID: 50938273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.93417853
• LogD (pH = 7.4): 2.55106
• Log P: 3.8363109
• Molar Refractivity: 79.5703 cm^3
• Polarizability: 32.02854 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false