13-methoxy-3,6,9-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,10,12,14-pentaene hydrochloride

• ChemBase ID: 193445
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: c12n(c3c(c2)cc(cc3)OC)CCN2C1=NCC2.Cl
• Canonical SMILES: COc1ccc2c(c1)cc1n2CCN2C1=NCC2.Cl
• InChI: InChI=1S/C14H15N3O.ClH/c1-18-11-2-3-12-10(8-11)9-13-14-15-4-5-16(14)6-7-17(12)13;/h2-3,8-9H,4-7H2,1H3;1H
• InChIKey: JIVZTNBVUAFHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-methoxy-3,6,9-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(16),2,10,12,14-pentaene hydrochloride
• IUPAC Traditional name: 13-methoxy-3,6,9-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(16),2,10,12,14-pentaene hydrochloride

Database IDs

• PubChem SID: 164249355
• PubChem CID: 3080185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0057727
• LogD (pH = 7.4): -0.5366888
• Log P: 1.3986938
• Molar Refractivity: 70.6675 cm^3
• Polarizability: 27.578 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: Derivatives & analogs of Natural Compounds