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

C26H32FN5O4 — CID 90643605

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3ccccc3OCCF)nn1)CC2
InChIInChI=1S/C26H32FN5O4/c1-34-24-15-19-9-13-31(17-20(19)16-25(24)35-2)12-6-5-11-28-26(33)21-18-32(30-29-21)22-7-3-4-8-23(22)36-14-10-27/h3-4,7-8,15-16,18H,5-6,9-14,17H2,1-2H3,(H,28,33)
InChIKeyKZMUFANLZLNPIA-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.20
Rot. Bonds12

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

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide (PubChem CID 90643605) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
PubChem CID90643605
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3ccccc3OCCF)nn1)CC2
InChIInChI=1S/C26H32FN5O4/c1-34-24-15-19-9-13-31(17-20(19)16-25(24)35-2)12-6-5-11-28-26(33)21-18-32(30-29-21)22-7-3-4-8-23(22)36-14-10-27/h3-4,7-8,15-16,18H,5-6,9-14,17H2,1-2H3,(H,28,33)
InChIKeyKZMUFANLZLNPIA-UHFFFAOYSA-N
XLogP3.20
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amide
CID 644799
8-butoxy-N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
CID 56683134
4-[3-(1-butyltriazol-4-yl)propoxy]-3-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 56833463
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 73443095
N-[2-[[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]methoxy]phenyl]benzamide
CID 76287396
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-[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-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide (CID 90643605) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3ccccc3OCCF)nn1)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is KZMUFANLZLNPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-34-24-15-19-9-13-31(17-20(19)16-25(24)35-2)12-6-5-11-28-26(33)21-18-32(30-29-21)22-7-3-4-8-23(22)36-14-10-27/h3-4,7-8,15-16,18H,5-6,9-14,17H2,1-2H3,(H,28,33).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 3.20, 12 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-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 90643605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).