5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol

C29H24F3N3O2 — CID 46881039

IUPAC5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol
SMILESCOc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C29H24F3N3O2/c1-37-26-13-9-21(24-5-3-15-34-28(24)26)18-35(16-19-6-10-22(11-7-19)29(30,31)32)17-20-8-12-25(36)27-23(20)4-2-14-33-27/h2-15,36H,16-18H2,1H3
InChIKeyCCAKCPJSKBQNCZ-UHFFFAOYSA-N
MW503.52 g/mol
LogP6.72
Rot. Bonds7

About 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol

5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol (PubChem CID 46881039) has the molecular formula C29H24F3N3O2 and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol
PubChem CID46881039
Molecular FormulaC29H24F3N3O2
Molecular Weight503.52 g/mol
Exact Mass503.18
IUPAC Name5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol
SMILESCOc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C29H24F3N3O2/c1-37-26-13-9-21(24-5-3-15-34-28(24)26)18-35(16-19-6-10-22(11-7-19)29(30,31)32)17-20-8-12-25(36)27-23(20)4-2-14-33-27/h2-15,36H,16-18H2,1H3
InChIKeyCCAKCPJSKBQNCZ-UHFFFAOYSA-N
XLogP6.72
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol?
The IUPAC name of 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol (CID 46881039) is 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol.
What is the SMILES notation for 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol?
The canonical SMILES for 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol is COc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(O)c3ncccc23)c2cccnc12.
What is the InChIKey of 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol?
The InChIKey is CCAKCPJSKBQNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O2/c1-37-26-13-9-21(24-5-3-15-34-28(24)26)18-35(16-19-6-10-22(11-7-19)29(30,31)32)17-20-8-12-25(36)27-23(20)4-2-14-33-27/h2-15,36H,16-18H2,1H3.
What are the key properties of 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol?
5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol has a molecular weight of 503.52 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol is sourced from PubChem (CID 46881039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).