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

C29H28F3N2O3+ — CID 102128903

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 CID: 102128903
• Molecular Formula: C29H28F3N2O3+
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.20
• IUPAC Name: (2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide
• SMILES: CNC(=O)[C@@H](c1ccccc1)[n+]1ccc2cc(OC)c(OC)cc2c1CCc1ccc(C(F)(F)F)cc1
• InChI: 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
• InChIKey: GXLLHVAGVUSWTO-HHHXNRCGSA-O
• XLogP: 5.28
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).