N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl}phenyl)-2-phenylbenzamide hydrochloride

• ChemBase ID: 164663
• Molecular Formular: C32H27ClN4O2
• Molecular Mass: 535.03538
• Monoisotopic Mass: 534.1822538
• SMILES: c1cc(ccc1)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCc2c(c3c1cccc3)[nH]c(n2)C.Cl
• Canonical SMILES: Cc1[nH]c2c(n1)CCN(c1c2cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1.Cl
• InChI: InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H
• InChIKey: BTYHAFSDANBVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl}phenyl)-2-phenylbenzamide hydrochloride; N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(14),2(6),4,10,12-pentaene-9-carbonyl}phenyl)-2-phenylbenzamide hydrochloride
• IUPAC Traditional name: N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl}phenyl)-2-phenylbenzamide hydrochloride; conivaptan hydrochloride
• Synonyms: N-[4-[(4,5-Dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-[1,1'-Biphenyl]-2-carboxamide Hydrochloride; Vaprisol; YM 087; Conivaptan Hydrochloride; Conivaptan HCl (Vaprisol)

Database IDs

• CAS Number: 168626-94-6
• MDL Number: MFCD00945712
• PubChem SID: 162258798
• PubChem CID: 216322

CALCULATED PROPERTIES

• Acid pKa: 12.227419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3349586
• LogD (pH = 7.4): 5.252491
• Log P: 5.30984
• Molar Refractivity: 150.5181 cm^3
• Polarizability: 59.066048 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 270-272°C (dec.)

Safety Information

• Storage Condition: Refrigerator

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95+%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - C384700

Used in treatment of congestive heart failure.

REFERENCES

• Mao, Z., et al.: Clin. Ther., 31, 1542 (2009)
• Arai, Y., et al.: J. Pharm. Sci., 109, 53 (2009)