(1R,9S)-11-{[4-(dimethylamino)phenyl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 187755
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)Cc2ccc(N(C)C)cc2)cccc1=O.Cl
• Canonical SMILES: CN(c1ccc(cc1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C.Cl
• InChI: InChI=1S/C20H25N3O.ClH/c1-21(2)18-8-6-15(7-9-18)11-22-12-16-10-17(14-22)19-4-3-5-20(24)23(19)13-16;/h3-9,16-17H,10-14H2,1-2H3;1H
• InChIKey: CKPQZAXERXPBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-{[4-(dimethylamino)phenyl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1R,9S)-11-{[4-(dimethylamino)phenyl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164243665
• PubChem CID: 52993544

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3906764
• LogD (pH = 7.4): 0.079383776
• Log P: 1.9357113
• Molar Refractivity: 101.2642 cm^3
• Polarizability: 37.324097 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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