INO-1001 free base

Base Information

• Chemical Name: INO-1001 free base
• CAS No.: 501364-82-5
• Molecular Formula: C₂₃H₂₅N₃O₄S
• Molecular Weight: 439.535
• UNII: 343SLZ0F89
• Nikkaji Number: J2.298.385G
• Pharos Ligand ID: YVRUULTFTVMK
• ChEMBL ID: CHEMBL190434
• Mol file: 501364-82-5.mol

Synonyms:501364-82-5;INO-1001 free base;N-(3-Morpholinopropyl)-5-oxo-6,11-dihydro-5H-indeno[1,2-c]isoquinoline-9-sulfonamide;501364-82-5 (free base);343SLZ0F89;5H-Indeno(1,2-C)isoquinoline-9-sulfonamide, 6,11-dihydro-N-(3-(4-morpholinyl)propyl)-5-oxo-;5H-Indeno[1,2-c]isoquinoline-9-sulfonamide,6,11-dihydro-N-[3-(4-morpholinyl)propyl]-5-oxo-;UNII-343SLZ0F89;CHEMBL190434;SCHEMBL2769748;BDBM27525;indeno[1,2-c]isoquinolinone, 11a;HY-15045;MS-27892;CS-0003718;9-[(3-Morpholinopropyl)sulfamoyl]-11H-indeno[1,2-c]isoquinoline-5(6H)-one;N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide;N-[3-(morpholin-4-yl)propyl]-8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-14-sulfonamide

Chemical Property of INO-1001 free base

Chemical Property:

• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 439.15657746
• Heavy Atom Count: 31
• Complexity: 815

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1COCCN1CCCNS(=O)(=O)C2=CC3=C(C=C2)C4=C(C3)C5=CC=CC=C5C(=O)N4

Technology Process of INO-1001 free base

There total 6 articles about INO-1001 free base which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 56.0%

9-chlorosulfonyl-5,6-dihydro-5-oxo-indeno[1,2-c]isoquinoline (501364-67-6) + 4-(3-Aminopropyl)morpholine (123-00-2) → inotec indeno[1,2c]isoquinoline (501364-82-5)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 24h;

DOI:10.1021/jm0502891

Reference yield: 44.0%

9-chlorosulfonyl-5,6-dihydro-5-oxo-indeno[1,2-c]isoquinoline (501364-67-6) → inotec indeno[1,2c]isoquinoline (501364-82-5)

Guidance literature:

4-(3-Aminopropyl)morpholine; With sodium hydrogencarbonate; In water; ethyl acetate; for 0.25h;

9-chlorosulfonyl-5,6-dihydro-5-oxo-indeno[1,2-c]isoquinoline; In water; ethyl acetate; at 20 ℃; for 24h; Product distribution / selectivity;

Reference yield:

5,6-dihydro-5,11-diketo-11H-indeno[1,2-c]isoquinoline (5264-21-1) → inotec indeno[1,2c]isoquinoline (501364-82-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 88 percent / triethylsilane; trifluoroacetic acid / 96 h / 20 °C

2: 92 percent / chlorosulfonyl chloride / 2 h / 20 °C

3: 56 percent / Et₃N / CH₂Cl₂ / 24 h / 20 °C

With triethylsilane; sulfuryl dichloride; triethylamine; trifluoroacetic acid; In dichloromethane;

DOI:10.1021/jm0502891

upstream raw materials:

9-chlorosulfonyl-5,6-dihydro-5-oxo-indeno[1,2-c]isoquinoline

4-(3-Aminopropyl)morpholine

5,6-dihydro-5-oxo-indeno[1,2-c]isoquinoline

5,6-dihydro-5,11-diketo-11H-indeno[1,2-c]isoquinoline