(1S,9R)-11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 228085
• Molecular Formular: C21H25ClN2O4
• Molecular Mass: 404.8872
• Monoisotopic Mass: 404.15028497
• SMILES: n12c([C@@H]3CN(CC(=O)c4cc(c(cc4)OC)OC)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: COc1ccc(cc1OC)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C21H24N2O4.ClH/c1-26-19-7-6-15(9-20(19)27-2)18(24)13-22-10-14-8-16(12-22)17-4-3-5-21(25)23(17)11-14;/h3-7,9,14,16H,8,10-13H2,1-2H3;1H
• InChIKey: JQCFQYFYTQNRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164283995
• PubChem CID: 71755201

CALCULATED PROPERTIES

• Acid pKa: 17.083874
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12653077
• LogD (pH = 7.4): 0.953927
• Log P: 1.0200741
• Molar Refractivity: 105.0511 cm^3
• Polarizability: 39.42854 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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