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

C27H32N6O — CID 118719796

IUPAC5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(CCCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIInChI=1S/C27H32N6O/c1-34-27-12-5-4-10-26(27)32-18-16-31(17-19-32)15-6-2-3-9-23-21-33(30-29-23)25-11-7-8-22-20-28-14-13-24(22)25/h4-5,7-8,10-14,20-21H,2-3,6,9,15-19H2,1H3
InChIKeyFDCHXWBYCLDODW-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.36
Rot. Bonds9

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

5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline (PubChem CID 118719796) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline.

Molecular Properties

Compound Name5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline
PubChem CID118719796
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(CCCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIInChI=1S/C27H32N6O/c1-34-27-12-5-4-10-26(27)32-18-16-31(17-19-32)15-6-2-3-9-23-21-33(30-29-23)25-11-7-8-22-20-28-14-13-24(22)25/h4-5,7-8,10-14,20-21H,2-3,6,9,15-19H2,1H3
InChIKeyFDCHXWBYCLDODW-UHFFFAOYSA-N
XLogP4.36
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline?
The IUPAC name of 5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline (CID 118719796) is 5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline.
What is the SMILES notation for 5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline?
The canonical SMILES for 5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline is COc1ccccc1N1CCN(CCCCCc2cn(-c3cccc4cnccc34)nn2)CC1.
What is the InChIKey of 5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline?
The InChIKey is FDCHXWBYCLDODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-34-27-12-5-4-10-26(27)32-18-16-31(17-19-32)15-6-2-3-9-23-21-33(30-29-23)25-11-7-8-22-20-28-14-13-24(22)25/h4-5,7-8,10-14,20-21H,2-3,6,9,15-19H2,1H3.
What are the key properties of 5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline?
5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline has a molecular weight of 456.59 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]triazol-1-yl]isoquinoline is sourced from PubChem (CID 118719796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).