5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline

C25H28N6O — CID 118719794

IUPAC5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(CCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIInChI=1S/C25H28N6O/c1-32-25-10-3-2-8-24(25)30-16-14-29(15-17-30)13-5-7-21-19-31(28-27-21)23-9-4-6-20-18-26-12-11-22(20)23/h2-4,6,8-12,18-19H,5,7,13-17H2,1H3
InChIKeyTZVLEJPHIWREPX-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.58
Rot. Bonds7

About 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline

5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline (PubChem CID 118719794) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline.

Molecular Properties

Compound Name5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline
PubChem CID118719794
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(CCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIInChI=1S/C25H28N6O/c1-32-25-10-3-2-8-24(25)30-16-14-29(15-17-30)13-5-7-21-19-31(28-27-21)23-9-4-6-20-18-26-12-11-22(20)23/h2-4,6,8-12,18-19H,5,7,13-17H2,1H3
InChIKeyTZVLEJPHIWREPX-UHFFFAOYSA-N
XLogP3.58
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline?
The IUPAC name of 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline (CID 118719794) is 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline.
What is the SMILES notation for 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline?
The canonical SMILES for 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline is COc1ccccc1N1CCN(CCCc2cn(-c3cccc4cnccc34)nn2)CC1.
What is the InChIKey of 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline?
The InChIKey is TZVLEJPHIWREPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-32-25-10-3-2-8-24(25)30-16-14-29(15-17-30)13-5-7-21-19-31(28-27-21)23-9-4-6-20-18-26-12-11-22(20)23/h2-4,6,8-12,18-19H,5,7,13-17H2,1H3.
What are the key properties of 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline?
5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline has a molecular weight of 428.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]isoquinoline is sourced from PubChem (CID 118719794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).