(1S,9R)-11-{[7-hydroxy-3-(3-methoxyphenyl)-2-oxo-2H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 221384
• Molecular Formular: C28H27ClN2O5
• Molecular Mass: 506.97738
• Monoisotopic Mass: 506.16084965
• SMILES: n12c([C@@H]3CN(Cc4c5oc(=O)c(cc5ccc4O)c4cc(OC)ccc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: COc1cccc(c1)c1cc2ccc(c(c2oc1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O.Cl
• InChI: InChI=1S/C28H26N2O5.ClH/c1-34-21-5-2-4-18(11-21)22-12-19-8-9-25(31)23(27(19)35-28(22)33)16-29-13-17-10-20(15-29)24-6-3-7-26(32)30(24)14-17;/h2-9,11-12,17,20,31H,10,13-16H2,1H3;1H
• InChIKey: PXZMFKBTVNBRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[7-hydroxy-3-(3-methoxyphenyl)-2-oxo-2H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-{[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164277294
• PubChem CID: 52994261

CALCULATED PROPERTIES

• Acid pKa: 6.5982327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39577347
• LogD (pH = 7.4): 1.4247969
• Log P: 1.4636077
• Molar Refractivity: 135.2224 cm^3
• Polarizability: 50.63987 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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