5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline

C26H30N6O — CID 118719795

IUPAC5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(CCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIInChI=1S/C26H30N6O/c1-33-26-11-3-2-9-25(26)31-17-15-30(16-18-31)14-5-4-8-22-20-32(29-28-22)24-10-6-7-21-19-27-13-12-23(21)24/h2-3,6-7,9-13,19-20H,4-5,8,14-18H2,1H3
InChIKeyKYEDFGNSKLCWNR-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.97
Rot. Bonds8

About 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline

5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline (PubChem CID 118719795) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline.

Molecular Properties

Compound Name5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline
PubChem CID118719795
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(CCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIInChI=1S/C26H30N6O/c1-33-26-11-3-2-9-25(26)31-17-15-30(16-18-31)14-5-4-8-22-20-32(29-28-22)24-10-6-7-21-19-27-13-12-23(21)24/h2-3,6-7,9-13,19-20H,4-5,8,14-18H2,1H3
InChIKeyKYEDFGNSKLCWNR-UHFFFAOYSA-N
XLogP3.97
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline 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 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline?
The IUPAC name of 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline (CID 118719795) is 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline.
What is the SMILES notation for 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline?
The canonical SMILES for 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline is COc1ccccc1N1CCN(CCCCc2cn(-c3cccc4cnccc34)nn2)CC1.
What is the InChIKey of 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline?
The InChIKey is KYEDFGNSKLCWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-33-26-11-3-2-9-25(26)31-17-15-30(16-18-31)14-5-4-8-22-20-32(29-28-22)24-10-6-7-21-19-27-13-12-23(21)24/h2-3,6-7,9-13,19-20H,4-5,8,14-18H2,1H3.
What are the key properties of 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline?
5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline has a molecular weight of 442.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline is sourced from PubChem (CID 118719795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).