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Hydrochloric Acid → 2-[3-(4-cyanobenzyl)-3H-imidazol-1-yl]-N-(4-cyanobenzyl)-N-(1-phenylpiperidin-4-yl)acetamide hydrochloride

HRID 443313
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Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 443313
[C:1]([C:3]1[CH:22]=[CH:21][C:6]([CH2:7][NH:8][CH:9]2[CH2:14][CH2:13][N:12]([C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[CH2:11][CH2:10]2)=[CH:5][CH:4]=1)#[N:2].[C:23]([C:25]1[CH:40]=[CH:39][C:28]([CH2:29][N:30]2[C:34](CC([O-])=O)=[CH:33][N:32]=[CH:31]2)=[CH:27][CH:26]=1)#[N:24].[Li+].[OH2:42].ON1C2C=CC=[CH:52][C:47]=2N=N1.[ClH:53].CN(C)CCCN=C=NCC.C(N(CC)C(C)C)(C)C.Cl>C(#N)C>[ClH:53].[C:23]([C:25]1[CH:26]=[CH:27][C:28]([CH2:29][N:30]2[CH:34]=[CH:33][N:32]([CH2:47][C:52]([N:8]([CH2:7][C:6]3[CH:5]=[CH:4][C:3]([C:1]#[N:2])=[CH:22][CH:21]=3)[CH:9]3[CH2:10][CH2:11][N:12]([C:15]4[CH:16]=[CH:17][CH:18]=[CH:19][CH:20]=4)[CH2:13][CH2:14]3)=[O:42])[CH2:31]2)=[CH:39][CH:40]=1)#[N:24]
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Komponenten

8

Edukt 6

HCID 313Hydrochloric AcidHCID 81531DiisopropylethylamineHCID 27239391,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochlorideHCID 27960291-Hydroxybenzotriazole hydrateHCID 21193414HCID 21193414, VerbindungHCID 67586058HCID 67586058, Verbindung

Produkt 1

HCID 211932232-[3-(4-cyanobenzyl)-3H-imidazol-1-yl]-N-(4-cyanobenzyl)-N-(1-phenylpiperidin-4-yl)acetamide hydrochloride

Reagenzien, Katalysatoren, Lösungsmittel 1

HCID 6342AcetonitrileLösungsmittel

Versuchsvorschrift

4-Cyanobenzyl(1-phenylpiperidin-4-yl)amine (75 mg, 0.26 mmol), lithium [3-(4-cyanobenzyl)-3H-imidazol-4-yl]acetate (70 mg, 0.28 mmol), 1-hydroxybenzotriazole hydrate (52 mg, 0.38 mmol), 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (99 mg, 0.52 mmol), and N,N-diisopropylethylamine (67 μL, 0.38 mmol) were added to degassed DMF (3 mL) and the mixture was stirred for 18 hrs at room temperature then concentrated in vacuo. The residue was added to sat. NaHCO3 (aq) (5 mL) and extracted with dichloromethane (3×3 mL). The combined organic extracts were dried over MgSO4, filtered, and concentrated under reduced pressure. The residue was chromatographed on silica gel, eluting with dichloromethane--2% methanol to give the product as a free base. This was lyophilized from HCl (aq)--acetonitrile to give the title compound as a white solid. Elemental analysis calculated for C32H30N6O.2.5 HCl.1.85 H2O: C: 60.04; H: 5.86; N: 13.13; Found: C: 60.08; H: 5.66; N: 13.09; 1H NMR (CD3OD) δ 8.99-8.92 (1H, m); 7.81-7.40 (14H, m); 5.59-5.53 (2H, m); 4.86-4.66 (3H, m); 4.40-3.69 (6H, m); 2.55-2.42 (2H, m); 2.15-2.02 (2H, m). FAB MS: 515 (MH+).

Aufarbeitung

  1. customto degassed DMF (3 mL)
  2. concentrationthen concentrated in vacuo
  3. additionThe residue was added to sat. NaHCO3 (aq) (5 mL)
  4. extractionextracted with dichloromethane (3×3 mL)
  5. dry with materialThe combined organic extracts were dried over MgSO4
  6. filtrationfiltered
  7. concentrationconcentrated under reduced pressure
  8. customThe residue was chromatographed on silica gel
  9. washeluting with dichloromethane--2% methanol
  10. customto give the product as a free base

Quellen und Nachweise

ORD-Eintrag
ord-c2adb63ddcbb49d499646cd54e8ff981
Quelldatensatz
uspto-grants-1999_04
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US05891889

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