(1S,9R)-11-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 221403
• Molecular Formular: C29H29ClN2O6
• Molecular Mass: 537.00336
• Monoisotopic Mass: 536.17141434
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O.Cl
• Canonical SMILES: COc1cccc(c1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O.Cl
• InChI: InChI=1S/C29H28N2O6.ClH/c1-35-24-7-3-5-18(28(24)36-2)12-25-27(34)20-9-10-23(32)21(29(20)37-25)16-30-13-17-11-19(15-30)22-6-4-8-26(33)31(22)14-17;/h3-10,12,17,19,32H,11,13-16H2,1-2H3;1H/b25-12-
• InChIKey: PKZPABRAHWTATP-IPVYGFMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164277313
• PubChem CID: 52994262

CALCULATED PROPERTIES

• Acid pKa: 6.478783
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.28865802
• LogD (pH = 7.4): 1.2147017
• Log P: 1.1691108
• Molar Refractivity: 142.7312 cm^3
• Polarizability: 53.083267 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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