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

C25H31N5O3 — CID 90643611

IUPAC1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3ccccc3)nn1)CC2
InChIInChI=1S/C25H31N5O3/c1-32-23-14-20-10-13-29(17-21(20)15-24(23)33-2)12-7-6-11-26-25(31)22-18-30(28-27-22)16-19-8-4-3-5-9-19/h3-5,8-9,14-15,18H,6-7,10-13,16-17H2,1-2H3,(H,26,31)
InChIKeyYYYKHLUDGDSGLB-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.91
Rot. Bonds10

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

1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide (PubChem CID 90643611) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide
PubChem CID90643611
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3ccccc3)nn1)CC2
InChIInChI=1S/C25H31N5O3/c1-32-23-14-20-10-13-29(17-21(20)15-24(23)33-2)12-7-6-11-26-25(31)22-18-30(28-27-22)16-19-8-4-3-5-9-19/h3-5,8-9,14-15,18H,6-7,10-13,16-17H2,1-2H3,(H,26,31)
InChIKeyYYYKHLUDGDSGLB-UHFFFAOYSA-N
XLogP2.91
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide (CID 90643611) is 1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3ccccc3)nn1)CC2.
What is the InChIKey of 1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide?
The InChIKey is YYYKHLUDGDSGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-32-23-14-20-10-13-29(17-21(20)15-24(23)33-2)12-7-6-11-26-25(31)22-18-30(28-27-22)16-19-8-4-3-5-9-19/h3-5,8-9,14-15,18H,6-7,10-13,16-17H2,1-2H3,(H,26,31).
What are the key properties of 1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide?
1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide is sourced from PubChem (CID 90643611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).