12-methoxy-4-propyl-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaene hydrochloride

• ChemBase ID: 195925
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: c12n3c4c(c1CCN=C2N(CC3)CCC)cc(cc4)OC.Cl
• Canonical SMILES: CCCN1CCn2c3C1=NCCc3c1c2ccc(c1)OC.Cl
• InChI: InChI=1S/C17H21N3O.ClH/c1-3-8-19-9-10-20-15-5-4-12(21-2)11-14(15)13-6-7-18-17(19)16(13)20;/h4-5,11H,3,6-10H2,1-2H3;1H
• InChIKey: CWGOBDBOBNFKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methoxy-4-propyl-1,4,6-triazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-5,9(16),10,12,14-pentaene hydrochloride
• IUPAC Traditional name: 12-methoxy-4-propyl-1,4,6-triazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-5,9(16),10,12,14-pentaene hydrochloride

Database IDs

• PubChem SID: 164251835
• PubChem CID: 6463641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15141824
• LogD (pH = 7.4): 1.2682315
• Log P: 2.4894376
• Molar Refractivity: 85.2187 cm^3
• Polarizability: 33.032734 Å^3
• Polar Surface Area: 29.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds