N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide hydrochloride

• ChemBase ID: 154904
• Molecular Formular: C27H30ClN3O2
• Molecular Mass: 463.999
• Monoisotopic Mass: 463.2026549
• SMILES: Cc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCC(c2c1cccc2)N(C)C.Cl
• Canonical SMILES: O=C(N1CCCC(c2c1cccc2)N(C)C)c1ccc(cc1)NC(=O)c1ccccc1C.Cl
• InChI: InChI=1S/C27H29N3O2.ClH/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30;/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31);1H
• InChIKey: MOROBKPIULFQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide hydrochloride
• IUPAC Traditional name: mozavaptan hydrochloride
• Synonyms: 5-(Dimethylamino)-1-[4-(2-methylbenzamido)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine hydrochloride; Mozavaptan hydrochloride; N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide hydrochloride; OPC 31260 hydrochloride

Database IDs

• CAS Number: 138470-70-9
• MDL Number: MFCD11111965
• PubChem SID: 162249042
• PubChem CID: 636389

CALCULATED PROPERTIES

• Acid pKa: 11.411557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8710676
• LogD (pH = 7.4): 3.555379
• Log P: 4.9414644
• Molar Refractivity: 131.036 cm^3
• Polarizability: 49.17066 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥15 mg/mL
• Apperance: white to tan powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H29N3O2 · HCl

DETAILS

Sigma Aldrich - O1266

Caution
air-sensitive, hygroscopic, store with desiccant
Biochem/physiol Actions
OPC 31260 is a vasopressin V2 selective antagonist. Arginine vasopressin (AVP) plays an important part in circulatory and water homeostasis. The V2 receptor subtype is important in water retention, cardiac remodeling in congestive heart failure (CHF), and renal hemodynamic alterations, and is considered a target for polysystic kidney disease. OPC-31260 has been shown to inhibit the development of polycystic kidney disease in several animal models.