(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide

C29H28F3N2O3+ — CID 102128903

IUPAC(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@@H](c1ccccc1)[n+]1ccc2cc(OC)c(OC)cc2c1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,15-18,27H,11,14H2,1-3H3/p+1/t27-/m1/s1
InChIKeyGXLLHVAGVUSWTO-HHHXNRCGSA-O
MW509.55 g/mol
LogP5.28
Rot. Bonds8

About (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide

(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide (PubChem CID 102128903) has the molecular formula C29H28F3N2O3+ and a molecular weight of 509.55 g/mol. Its IUPAC name is (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide
PubChem CID102128903
Molecular FormulaC29H28F3N2O3+
Molecular Weight509.55 g/mol
Exact Mass509.20
IUPAC Name(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@@H](c1ccccc1)[n+]1ccc2cc(OC)c(OC)cc2c1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,15-18,27H,11,14H2,1-3H3/p+1/t27-/m1/s1
InChIKeyGXLLHVAGVUSWTO-HHHXNRCGSA-O
XLogP5.28
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide (CID 102128903) is (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide is CNC(=O)[C@@H](c1ccccc1)[n+]1ccc2cc(OC)c(OC)cc2c1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide?
The InChIKey is GXLLHVAGVUSWTO-HHHXNRCGSA-O. The full InChI is InChI=1S/C29H27F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,15-18,27H,11,14H2,1-3H3/p+1/t27-/m1/s1.
What are the key properties of (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide?
(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide has a molecular weight of 509.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 102128903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).