(2E)-3-(3,4-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: 225033
• Molecular Formular: C27H29ClN4O4
• Molecular Mass: 508.99656
• Monoisotopic Mass: 508.18773311
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)/C=C/c5cc(c(cc5)OC)OC)cc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C27H28N4O4.ClH/c1-34-23-9-6-18(13-24(23)35-2)7-11-26(32)29-21-8-10-25(28-14-21)30-15-19-12-20(17-30)22-4-3-5-27(33)31(22)16-19;/h3-11,13-14,19-20H,12,15-17H2,1-2H3,(H,29,32);1H/b11-7+
• InChIKey: RBNLASYPXZYOCO-RVDQCCQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-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-(3,4-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: 164280943
• PubChem CID: 52994439

CALCULATED PROPERTIES

• Acid pKa: 14.007708
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.367549
• LogD (pH = 7.4): 2.6476903
• Log P: 2.6528995
• Molar Refractivity: 139.0837 cm^3
• Polarizability: 50.554047 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