1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one
TL;DR: 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one (CAS 129762-57-8) is a chemical compound with molecular formula C26H25F3N2O2 and molecular weight 454.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)-6H-pyrrolo[2,1-a]isoquinolin-3-one
Also Known As: 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one, Pyrrolo(2,1-a)isoquinolin-3(2H)-one, 1-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)-, 1-(3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)-2-HYDROXY-5,5-DIMETHYL-2-(TRIFLUOROMETHYL)-2H,3H,5H,6H-PYRROLO[2,1-A]ISOQUINOLIN-3-ONE, 1-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-3(2H)-one, 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)-6H-pyrrolo[2,1-a]isoquinolin-3-one
| Molecular Formula | C26H25F3N2O2 |
|---|---|
| Molecular Weight | 454.19 g/mol |
| LogP | 4.692 |
| Topological Polar Surface Area | 52.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 454.1868 |
| Heavy Atoms | 33 |
| Complexity | 1256.1785 |
Chemical Identifiers
| CAS Number | 129762-57-8 |
|---|---|
| SMILES | CC1(CC2=CC=CC=C2C(=N1)C3=C4C5=CC=CC=C5CC(N4C(=O)C3(C(F)(F)F)O)(C)C)C |
Product Overview
1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one (CAS 129762-57-8), with molecular formula C26H25F3N2O2 and molecular weight 454.19 g/mol. IUPAC: 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)-6H-pyrrolo[2,1-a]isoquinolin-3-one.
Chemical Property Profile of 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one
Property Insights of 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one
The XLogP value of 4.692 indicates that 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.9 Ų, 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one 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
Frequently Asked Questions
What is the CAS number of 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one?
The CAS number of 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one is 129762-57-8.
What is the molecular formula of 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one?
The molecular formula of 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one is C26H25F3N2O2.
What is the molecular weight of 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one?
The molecular weight of 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one is 454.19 g/mol.
Where can I buy 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one?
You can request a quote for 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one?
Yes, KEHONG BIO provides custom synthesis services for 1-(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)-5,6-dihydro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)pyrrolo(2,1-a)isoquinolin-3(2H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.