N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide

C27H34FN5O4 — CID 90643614

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 90643614) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 90643614
• Molecular Formula: C27H34FN5O4
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.26
• IUPAC Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3cccc(OCCF)c3)nn1)CC2
• InChI: InChI=1S/C27H34FN5O4/c1-35-25-15-21-8-12-32(18-22(21)16-26(25)36-2)11-4-3-10-29-27(34)24-19-33(31-30-24)17-20-6-5-7-23(14-20)37-13-9-28/h5-7,14-16,19H,3-4,8-13,17-18H2,1-2H3,(H,29,34)
• InChIKey: MKUUZKOTWLTNSM-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide (CID 90643614) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3cccc(OCCF)c3)nn1)CC2.

What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is MKUUZKOTWLTNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-35-25-15-21-8-12-32(18-22(21)16-26(25)36-2)11-4-3-10-29-27(34)24-19-33(31-30-24)17-20-6-5-7-23(14-20)37-13-9-28/h5-7,14-16,19H,3-4,8-13,17-18H2,1-2H3,(H,29,34).

What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 3.26, 13 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 90643614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).