6,7-dimethoxy-N-(1,2,4-triazol-4-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-amine
Basic information
- CAS
332358-94-8- Standard SMILES
COc1cc2c(cc1OC)C(Nn1cnnc1)=NC1(CCCC1)C2- InChIKey
NRVCQLLMKWOSBI-UHFFFAOYSA-N- Molecular formula
- C17H21N5O2
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.16952493
Names & identifiers
- Preferred name
- 6,7-dimethoxy-N-(1,2,4-triazol-4-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-amine
- IUPAC
- 6,7-dimethoxy-N-(1,2,4-triazol-4-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-amine
Names & synonyms
332358-94-86,7-dimethoxy-N-(1,2,4-triazol-4-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-amineCBMicro_043549ChemDiv1_028057Cambridge id 6035359MLS000767647CHEMBL1704597HMS666L07NRVCQLLMKWOSBI-UHFFFAOYSA-NDTXSID601325497HMS2810B08AKOS022115985
Show more names
AKOS037631796SMR000429977BIM-0043679.P001SR-01000531721SR-01000531721-1(Z)-N-(6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-ylidene)-4H-1,2,4-triazol-4-amine6',7'-dimethoxy-N-(4H-1,2,4-triazol-4-yl)-4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-amineIsoquinolin-1-amine, 3,4-dihydro-6,7-dimethoxy-1-(4H-1,2,4-triazol-4-yl)-3-spirocyclopentane-
Database identifiers
- CAS
332358-94-8- PubChem CID
- 629923
- DTXSID
DTXSID601325497- ChEMBL
CHEMBL1704597
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 474
Experimental & physicochemical properties
Solubility31.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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