Hydrochloric Acid → 5-Ethyl-1-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine

HRID 191501Notes

Reaction equation

HRID 191501 reaction equation
[Br:23][CH2:24][C:25]([O:26][C:27]([CH3:28])([CH3:29])[CH3:30])=[O:31].[CH3:62][CH2:63][OH:64].[ClH:32].[H:60][H:61].[N:1](=[N+:2]=[N-:3])[CH:4]1[CH2:5][CH:6]([CH2:21][CH3:22])[N:7]([c:9]2[cH:10][n:11][c:12]3[n:13]2[c:14]2[c:15]([n:16][cH:17]3)[nH:18][cH:19][cH:20]2)[CH2:8]1.[N:33]([CH:34]1[CH2:35][NH:36][CH:37]([CH3:38])[CH2:39]1)=[N+:40]=[N-:41].[N:42]([CH:43]1[CH2:44][N:45]([C:46]([O:47][C:48]([CH3:49])([CH3:50])[CH3:51])=[O:52])[CH:53]([CH3:54])[CH2:55]1)=[N+:56]=[N-:57].[Na+:59].[OH-:58].[OH-:65].[OH-:67].[Pd+2:66]>>[NH2:1][CH:4]1[CH2:5][CH:6]([CH2:21][CH3:22])[N:7]([c:9]2[cH:10][n:11][c:12]3[n:13]2[c:14]2[c:15]([n:16][cH:17]3)[nH:18][cH:19][cH:20]2)[CH2:8]1

Participants

11

Reactant 10

HCID 313Hydrochloric AcidHCID 702EthanolHCID 923Sodium ionHCID 961Hydroxide3×HCID 79177tert-Butyl bromoacetateHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 140411954-Azido-2-methyl-pyrrolidine-1-carboxylic Acid T-butyl EsterHCID 178418361HCID 178418361, compoundHCID 178428719HCID 178428719, compoundHCID 178436832HCID 178436832, compound

Product 1

HCID 768289095-Ethyl-1-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine

Sources & evidence

ORD record
ord-ae6f8a7192354094bc9bf2b01f43e8bb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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