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785835-79-2

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Basic Information

Molecular Structure:
CAS No.:	785835-79-2
Name:	JDTic (2HCl)
Article Data:	2

Formula:	C28H40ClN3O3
Molecular Weight:	465.636
Synonyms:	(3R)-1,2,3,4-Tetrahydro-7-hydroxy-N-[(1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-2-methylpropyl]-3-isoquinolinecarboxamide hydrochloride; JDTic 2HCl
PSA:	88.32000
LogP:	6.26360

Synthetic route

: 441003-76-5
tert-butyl-(3R)-7-hydroxy-3-{[((1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl)amino]carbonyl}-3,4-dihydrohydro-2(1H)-isoquinolinecarboxylate

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

Conditions	Yield
With trifluoroacetic acid In dichloromethane
With trifluoroacetic acid In dichloromethane at -20 - 20℃;

: 220122-59-8
N-<(2'S)-amino-3'-methylbutyl>-(3R,4R)-4-(3-hydroxyphenyl)piperidine

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

Conditions	Yield
Multi-step reaction with 2 steps 1: BOP; Et3N / tetrahydrofuran / 2 h / 20 °C 2: TFA / CH2Cl2 / -20 - 20 °C View Scheme
Multi-step reaction with 2 steps 1: BOP; TEA / tetrahydrofuran 2: TFA / CH2Cl2 View Scheme

: 214630-00-9
(3R)-2-(tert-butoxycarbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

Conditions	Yield
Multi-step reaction with 2 steps 1: BOP; Et3N / tetrahydrofuran / 2 h / 20 °C 2: TFA / CH2Cl2 / -20 - 20 °C View Scheme
Multi-step reaction with 2 steps 1: BOP; TEA / tetrahydrofuran 2: TFA / CH2Cl2 View Scheme

: 1118-68-9
dimethylaminoacetic acid

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

A 3-[1-(2S-Amino-3-methylbutyl)-3R,4R-dimethyl-4-piperidinyllphenol: 3-[1-(2S-Amino-3-methylbutyl)-3R,4R-dimethyl-4-piperidinyllphenol

B: (3R)-2-(N,N-dimethylglycyl)-7-hydroxy-N-((1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

Conditions	Yield
In chloroform	A 86% B n/a

: 312-68-5
3-fluoropropyl tosylate

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

: (3R)-2-(3-fluoropropyl)-1,2,3,4-tetrahydro-7-hydroxy-N-((S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)-3-methylbutan-2-yl)isoquinoline-3-carboxamide

Conditions	Yield
In acetonitrile for 72h; Inert atmosphere; Reflux;	37%
In acetonitrile for 72h; Inert atmosphere; Reflux;	37%

: 383-50-6
2-fluoroethyl tosylate

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

: (R)-2-(2-fluoroethyl)-7-hydroxy-N-((S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Conditions	Yield
In acetonitrile for 72h; Inert atmosphere; Reflux;	35%
In acetonitrile for 72h; Inert atmosphere; Reflux;	35%

: 50-00-0
formaldehyd

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

: RTI-5989-97

Conditions	Yield
With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 1.5h;

: 1118-68-9
dimethylaminoacetic acid

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

: (3R)-2-(N,N-dimethylglycyl)-7-hydroxy-N-((1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

Conditions	Yield
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine In tetrahydrofuran at 20℃; for 2h;

: 64-19-7
acetic acid

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

: (3R)-2-acetyl-7-hydroxy-N-((1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

Conditions	Yield
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine In tetrahydrofuran at 20℃; for 2h;

: 785835-79-2
(3R)-7-hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

: (3R)-3-{[((1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl)amino]methyl}-1,2,3,4-tetrahydro-7-isoquinolinol

Conditions	Yield
With dimethylsulfide borane complex In tetrahydrofuran Heating;	6 mg

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