6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline

C26H30N6O — CID 122180571

IUPAC6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(CCCCc2cn(-c3ccc4cnccc4c3)nn2)CC1
InChIInChI=1S/C26H30N6O/c1-33-26-8-3-2-7-25(26)31-16-14-30(15-17-31)13-5-4-6-23-20-32(29-28-23)24-10-9-22-19-27-12-11-21(22)18-24/h2-3,7-12,18-20H,4-6,13-17H2,1H3
InChIKeyQHKQWOMFBZYAFY-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.97
Rot. Bonds8

About 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline

6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline (PubChem CID 122180571) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline.

Molecular Properties

Compound Name6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline
PubChem CID122180571
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(CCCCc2cn(-c3ccc4cnccc4c3)nn2)CC1
InChIInChI=1S/C26H30N6O/c1-33-26-8-3-2-7-25(26)31-16-14-30(15-17-31)13-5-4-6-23-20-32(29-28-23)24-10-9-22-19-27-12-11-21(22)18-24/h2-3,7-12,18-20H,4-6,13-17H2,1H3
InChIKeyQHKQWOMFBZYAFY-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'}

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Related Compounds

3-[1-[4-[3-(2-Phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
CID 86305328
1-(2-Methoxyphenyl)-4-[4-(4-phenyltriazol-1-yl)butyl]piperazine
CID 72190766
1-(2-Methoxyphenyl)-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]butyl]piperazine
CID 72191065
4-[1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]triazol-4-yl]aniline
CID 72191066
1-(2-Methoxyphenyl)-4-[4-(4-pyridin-3-yltriazol-1-yl)butyl]piperazine
CID 72191067
1-(2,3-Dimethylphenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indole
CID 76318011
3-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]-1-naphthalen-1-ylindole
CID 76321735
5-[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline
CID 118719794
5-[4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline
CID 118719795
5-[4-[5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline
CID 118719796
4-[3-(4-Pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
CID 118724253
1-(2-Methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine
CID 122180568

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline?
The IUPAC name of 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline (CID 122180571) is 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline.
What is the SMILES notation for 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline?
The canonical SMILES for 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline is COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4cnccc4c3)nn2)CC1.
What is the InChIKey of 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline?
The InChIKey is QHKQWOMFBZYAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-33-26-8-3-2-7-25(26)31-16-14-30(15-17-31)13-5-4-6-23-20-32(29-28-23)24-10-9-22-19-27-12-11-21(22)18-24/h2-3,7-12,18-20H,4-6,13-17H2,1H3.
What are the key properties of 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline?
6-[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 6-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]triazol-1-yl]isoquinoline is sourced from PubChem (CID 122180571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).