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

C28H36FN5O4 — CID 90643623

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-(2-fluoroethoxy)ethyl]triazol-4-yl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCOCCF)nn3)cc1)CC2
InChIInChI=1S/C28H36FN5O4/c1-36-26-17-23-9-13-33(19-24(23)18-27(26)37-2)12-4-3-11-30-28(35)22-7-5-21(6-8-22)25-20-34(32-31-25)14-16-38-15-10-29/h5-8,17-18,20H,3-4,9-16,19H2,1-2H3,(H,30,35)
InChIKeyXQZMOJVLPUOEAY-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.52
Rot. Bonds14

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

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-(2-fluoroethoxy)ethyl]triazol-4-yl]benzamide (PubChem CID 90643623) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-(2-fluoroethoxy)ethyl]triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-(2-fluoroethoxy)ethyl]triazol-4-yl]benzamide
PubChem CID90643623
Molecular FormulaC28H36FN5O4
Molecular Weight525.63 g/mol
Exact Mass525.28
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-(2-fluoroethoxy)ethyl]triazol-4-yl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCOCCF)nn3)cc1)CC2
InChIInChI=1S/C28H36FN5O4/c1-36-26-17-23-9-13-33(19-24(23)18-27(26)37-2)12-4-3-11-30-28(35)22-7-5-21(6-8-22)25-20-34(32-31-25)14-16-38-15-10-29/h5-8,17-18,20H,3-4,9-16,19H2,1-2H3,(H,30,35)
InChIKeyXQZMOJVLPUOEAY-UHFFFAOYSA-N
XLogP3.52
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluoroethoxy)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-fluoroethoxy)ethyl]triazol-4-yl]benzamide (CID 90643623) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-(2-fluoroethoxy)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-fluoroethoxy)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-fluoroethoxy)ethyl]triazol-4-yl]benzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCOCCF)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-fluoroethoxy)ethyl]triazol-4-yl]benzamide?
The InChIKey is XQZMOJVLPUOEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-36-26-17-23-9-13-33(19-24(23)18-27(26)37-2)12-4-3-11-30-28(35)22-7-5-21(6-8-22)25-20-34(32-31-25)14-16-38-15-10-29/h5-8,17-18,20H,3-4,9-16,19H2,1-2H3,(H,30,35).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-(2-fluoroethoxy)ethyl]triazol-4-yl]benzamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-[1-[2-(2-fluoroethoxy)ethyl]triazol-4-yl]benzamide has a molecular weight of 525.63 g/mol, XLogP of 3.52, 14 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]-4-[1-[2-(2-fluoroethoxy)ethyl]triazol-4-yl]benzamide is sourced from PubChem (CID 90643623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).