3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one hydrochloride

• ChemBase ID: 153733
• Molecular Formular: C26H37ClN2O5
• Molecular Mass: 493.03538
• Monoisotopic Mass: 492.23909997
• SMILES: CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)CCc1ccc(c(c1)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)CCN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C.Cl
• InChI: InChI=1S/C26H36N2O5.ClH/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29;/h7-8,15-17H,6,9-14,18H2,1-5H3;1H
• InChIKey: ZRNKXJHEQKMWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one hydrochloride
• IUPAC Traditional name: 3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-7,8-dimethoxy-4,5-dihydro-1H-3-benzazepin-2-one hydrochloride
• Synonyms: 7,8-Dimethoxy-3-[3-[-N-[2-(3,4 dimethoxyphenyl)ethyl]-N-methylamino]propyl]-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one hydrochloride; UL-FS49; Zatebradine hydrochloride

Database IDs

• CAS Number: 91940-87-3
• MDL Number: MFCD06798356
• PubChem SID: 24724672; 162247872
• PubChem CID: 3045335

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.538008
• LogD (pH = 7.4): 0.9494319
• Log P: 2.7523456
• Molar Refractivity: 130.3957 cm^3
• Polarizability: 50.33505 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white powder

Safety Information

• Storage Condition: desiccated; under inert gas
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H37ClN2O5

DETAILS

Sigma Aldrich - Z0127

Biochem/physiol Actions
HCN channel blocker: blocker of neuronal Ih, related cardiac If channels and ATP-sensitive Kir channels.