N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide

C25H32FIN2O5 — CID 58444227

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide (PubChem CID 58444227) has the molecular formula C25H32FIN2O5 and a molecular weight of 585.44 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide
• PubChem CID: 58444227
• Molecular Formula: C25H32FIN2O5
• Molecular Weight: 585.44 g/mol
• Exact Mass: 585.14
• IUPAC Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)cc(CO)c1OCC[18F])CC2
• InChI: InChI=1S/C25H32FIN2O5/c1-32-22-12-17-5-9-29(15-18(17)13-23(22)33-2)8-4-3-7-28-25(31)21-14-20(27)11-19(16-30)24(21)34-10-6-26/h11-14,30H,3-10,15-16H2,1-2H3,(H,28,31)/i26-1
• InChIKey: SXHDPHRUAIMPNV-KPVNRNJOSA-N
• XLogP: 3.72
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide?

The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide (CID 58444227) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide.

What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide?

The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)cc(CO)c1OCC[18F])CC2.

What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide?

The InChIKey is SXHDPHRUAIMPNV-KPVNRNJOSA-N. The full InChI is InChI=1S/C25H32FIN2O5/c1-32-22-12-17-5-9-29(15-18(17)13-23(22)33-2)8-4-3-7-28-25(31)21-14-20(27)11-19(16-30)24(21)34-10-6-26/h11-14,30H,3-10,15-16H2,1-2H3,(H,28,31)/i26-1.

What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide?

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide has a molecular weight of 585.44 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide is sourced from PubChem (CID 58444227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).