(2E)-3-(2,4-dimethoxyphenyl)-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}prop-2-enamide hydrochloride

• ChemBase ID: 225060
• Molecular Formular: C27H29ClN4O4
• Molecular Mass: 508.99656
• Monoisotopic Mass: 508.18773311
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)/C=C/c5c(cc(cc5)OC)OC)cc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C27H28N4O4.ClH/c1-34-22-9-6-19(24(13-22)35-2)7-11-26(32)29-21-8-10-25(28-14-21)30-15-18-12-20(17-30)23-4-3-5-27(33)31(23)16-18;/h3-11,13-14,18,20H,12,15-17H2,1-2H3,(H,29,32);1H/b11-7+
• InChIKey: DYLZMBTWAFXDLD-RVDQCCQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4-dimethoxyphenyl)-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}prop-2-enamide hydrochloride
• IUPAC Traditional name: (2E)-3-(2,4-dimethoxyphenyl)-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}prop-2-enamide hydrochloride

Database IDs

• PubChem SID: 164280970
• PubChem CID: 52994447

CALCULATED PROPERTIES

• Acid pKa: 14.004672
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3675494
• LogD (pH = 7.4): 2.6476903
• Log P: 2.6528995
• Molar Refractivity: 139.0837 cm^3
• Polarizability: 50.554005 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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