2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile
TL;DR: 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile (CAS 128767-22-6) is a chemical compound with molecular formula C13H15N3O and molecular weight 229.1215 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Also Known As: 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile, 4-Isoquinolinecarbonitrile, 2,3,5,6,7,8-hexahydro-5-((dimethylamino)methylene)-3-oxo-, 5-((Dimethylamino)methylene)-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile, (5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 4-Cyano-5-N,N-dimethylaminomethylene-2,3,5,6,7,8-hexahydroisoquinolin-3-one
Technical Specifications
| Molecular Formula | C13H15N3O |
| Molecular Weight | 229.1215 g/mol |
| XLogP | 0.2 |
| Topological Polar Surface Area (TPSA) | 56.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 229.1215 Da |
| Heavy Atoms | 17 |
| Complexity | 500.0 |
| SMILES | CN(C)/C=C/1\CCCC2=CNC(=O)C(=C21)C#N |
| InChIKey | UIVGLQPOHJDDIF-CSKARUKUSA-N |
Chemical Property Profile of 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile
Property Insights of 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile. With a topological polar surface area (TPSA) of 56.1 Ų, 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile?
The CAS number of 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile is 128767-22-6.
What is the molecular formula of 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile?
The molecular formula of 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile is C13H15N3O.
What is the molecular weight of 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile?
The molecular weight of 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile is 229.1215 g/mol.
Where can I buy 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile?
You can request a quote for 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile?
Yes, CoreyChem provides custom synthesis services for 2,3,5,6,7,8-Hexahydro-5-((dimethylamino)methylene)-3-oxo-4-isoquinolinecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.