N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide

C30H40FN5O5 — CID 90643624

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide (PubChem CID 90643624) has the molecular formula C30H40FN5O5 and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide
• PubChem CID: 90643624
• Molecular Formula: C30H40FN5O5
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCOCCOCCF)nn3)cc1)CC2
• InChI: InChI=1S/C30H40FN5O5/c1-38-28-19-25-9-13-35(21-26(25)20-29(28)39-2)12-4-3-11-32-30(37)24-7-5-23(6-8-24)27-22-36(34-33-27)14-16-41-18-17-40-15-10-31/h5-8,19-20,22H,3-4,9-18,21H2,1-2H3,(H,32,37)
• InChIKey: ZGQXKCHQZIRZCO-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide?

The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide (CID 90643624) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide.

What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide?

The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCOCCOCCF)nn3)cc1)CC2.

What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide?

The InChIKey is ZGQXKCHQZIRZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O5/c1-38-28-19-25-9-13-35(21-26(25)20-29(28)39-2)12-4-3-11-32-30(37)24-7-5-23(6-8-24)27-22-36(34-33-27)14-16-41-18-17-40-15-10-31/h5-8,19-20,22H,3-4,9-18,21H2,1-2H3,(H,32,37).

What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide?

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide has a molecular weight of 569.68 g/mol, XLogP of 3.53, 17 rotatable bonds, 1 hydrogen bond donors, and 9 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]-4-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]benzamide is sourced from PubChem (CID 90643624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).