14-methoxy-3,7,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,11,13,15-pentaene hydrochloride

• ChemBase ID: 193241
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: c12n(c3c(c2)cc(cc3)OC)CCN2C1=NCCC2.Cl
• Canonical SMILES: COc1ccc2c(c1)cc1n2CCN2C1=NCCC2.Cl
• InChI: InChI=1S/C15H17N3O.ClH/c1-19-12-3-4-13-11(9-12)10-14-15-16-5-2-6-17(15)7-8-18(13)14;/h3-4,9-10H,2,5-8H2,1H3;1H
• InChIKey: FAXLXEBWCQWGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methoxy-3,7,10-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(17),2,11,13,15-pentaene hydrochloride
• IUPAC Traditional name: 14-methoxy-3,7,10-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(17),2,11,13,15-pentaene hydrochloride

Database IDs

• PubChem SID: 164249151
• PubChem CID: 3080187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.95473367
• LogD (pH = 7.4): -0.81716365
• Log P: 1.4586536
• Molar Refractivity: 75.5329 cm^3
• Polarizability: 29.42304 Å^3
• Polar Surface Area: 29.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds