6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol

C23H24F3N3O — CID 74538682

IUPAC6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol
SMILESCCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cnccc3c2O)CC1
InChIInChI=1S/C23H24F3N3O/c1-2-28-11-13-29(14-12-28)21(16-3-6-18(7-4-16)23(24,25)26)20-8-5-17-15-27-10-9-19(17)22(20)30/h3-10,15,21,30H,2,11-14H2,1H3
InChIKeyYEUROYORCXDWSE-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.69
Rot. Bonds4

About 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol

6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol (PubChem CID 74538682) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol.

Molecular Properties

Compound Name6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol
PubChem CID74538682
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol
SMILESCCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cnccc3c2O)CC1
InChIInChI=1S/C23H24F3N3O/c1-2-28-11-13-29(14-12-28)21(16-3-6-18(7-4-16)23(24,25)26)20-8-5-17-15-27-10-9-19(17)22(20)30/h3-10,15,21,30H,2,11-14H2,1H3
InChIKeyYEUROYORCXDWSE-UHFFFAOYSA-N
XLogP4.69
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol?
The IUPAC name of 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol (CID 74538682) is 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol.
What is the SMILES notation for 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol?
The canonical SMILES for 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol is CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cnccc3c2O)CC1.
What is the InChIKey of 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol?
The InChIKey is YEUROYORCXDWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-2-28-11-13-29(14-12-28)21(16-3-6-18(7-4-16)23(24,25)26)20-8-5-17-15-27-10-9-19(17)22(20)30/h3-10,15,21,30H,2,11-14H2,1H3.
What are the key properties of 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol?
6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol has a molecular weight of 415.46 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-ol is sourced from PubChem (CID 74538682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).