Triethanolamine → HCID 68798387, compound

HRID 505762Notes

Reaction equation

[Cl:1][C:2]1[CH:3]=[C:4]([N:10]2[CH:18]([CH:19]3[CH2:23][CH2:22][CH2:21][CH2:20]3)[CH:17]3[C:12]([C:13]4[CH:27]=[CH:26][C:25]([C:28]([OH:30])=[O:29])=[CH:24][C:14]=4[CH2:15][CH2:16]3)=[N:11]2)[CH:5]=[CH:6][C:7]=1[C:8]#[N:9].[N:31]([CH2:38][CH2:39]O)([CH2:35][CH2:36][OH:37])[CH2:32][CH2:33][OH:34]>>[Cl:1][C:2]1[CH:3]=[C:4]([N:10]2[CH:18]([CH:19]3[CH2:20][CH2:21][CH2:22][CH2:23]3)[CH:17]3[C:12]([C:13]4[CH:27]=[CH:26][C:25]([C:28]([O:30][CH2:39][CH2:38][N:31]([CH2:35][CH2:36][OH:37])[CH2:32][CH2:33][OH:34])=[O:29])=[CH:24][C:14]=4[CH2:15][CH2:16]3)=[N:11]2)[CH:5]=[CH:6][C:7]=1[C:8]#[N:9]

Participants

Reactant 2

HCID 7618Triethanolamine

HCID 24983760(+/-)(3SR,3aRS)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid

Product 1

HCID 68798387HCID 68798387, compound

Procedure

The title compound was prepared from (±)-(3SR,3aRS)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid, Example 15 and triethanolamine according to Method E. 1H NMR (400 MHz, CDCl3) δ ppm 1.17-1.66 (m, 7H), 1.70-1.82 (m, 1H), 1.88-2.02 (m, 1H), 2.06-2.18 (m, 1H), 2.23-2.45 (m, 1H), 2.79-2.85 (m, 4H), 2.86-2.97 (m, 1H), 3.03 (t, J=5.50 Hz, 2H), 3.07-3.17 (m, 1H), 3.48 (ddd, J=13.90, 9.47, 4.83 Hz, 1H), 3.63-3.70 (m, 4H), 4.48 (t, J=5.50 Hz, 2H), 4.63 (dd, J=9.40, 5.37 Hz, 1H), 7.01 (dd, J=8.86, 2.15 Hz, 1H), 7.29 (d, J=2.15 Hz, 1H), 7.45 (d, J=8.86 Hz, 1H), 7.82-7.99 (m, 2H), 8.15 (d, J=8.59 Hz, 1H). ES-MS m/z 551 (M+H)

Sources & evidence

ORD record: ord-180c174690194c5496978fa6c306035a
Source dataset: uspto-grants-2010_08
DOI: 10.6084/m9.figshare.5104873.v1
Patent number: US07781428B2

Reaction notes

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