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

C25H31N5O4 — CID 90643612

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3cccc(O)c3)nn1)CC2
InChIInChI=1S/C25H31N5O4/c1-33-23-13-19-8-11-29(16-20(19)14-24(23)34-2)10-4-3-9-26-25(32)22-17-30(28-27-22)15-18-6-5-7-21(31)12-18/h5-7,12-14,17,31H,3-4,8-11,15-16H2,1-2H3,(H,26,32)
InChIKeyFBPKWIUKCRZINR-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.62
Rot. Bonds10

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

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 90643612) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
PubChem CID90643612
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3cccc(O)c3)nn1)CC2
InChIInChI=1S/C25H31N5O4/c1-33-23-13-19-8-11-29(16-20(19)14-24(23)34-2)10-4-3-9-26-25(32)22-17-30(28-27-22)15-18-6-5-7-21(31)12-18/h5-7,12-14,17,31H,3-4,8-11,15-16H2,1-2H3,(H,26,32)
InChIKeyFBPKWIUKCRZINR-UHFFFAOYSA-N
XLogP2.62
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]benzamide
CID 141503780
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amide
CID 644799
1-[1-(4-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 645428
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 73443095
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)triazole-4-carboxamide
CID 86765160
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide
CID 86765161
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 86765175
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
CID 90643605
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[3-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
CID 90643606
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[4-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
CID 90643607
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
CID 90643609
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 90643610

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide (CID 90643612) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3cccc(O)c3)nn1)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is FBPKWIUKCRZINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-33-23-13-19-8-11-29(16-20(19)14-24(23)34-2)10-4-3-9-26-25(32)22-17-30(28-27-22)15-18-6-5-7-21(31)12-18/h5-7,12-14,17,31H,3-4,8-11,15-16H2,1-2H3,(H,26,32).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 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-hydroxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 90643612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).