5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol

C25H21N3O2S — CID 45112669

IUPAC5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2cccs2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C25H21N3O2S/c29-22-9-7-17(20-5-1-11-26-24(20)22)14-28(16-19-4-3-13-31-19)15-18-8-10-23(30)25-21(18)6-2-12-27-25/h1-13,29-30H,14-16H2
InChIKeyDCSLAAUFCGHSGE-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.46
Rot. Bonds6

About 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol

5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol (PubChem CID 45112669) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol
PubChem CID45112669
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2cccs2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C25H21N3O2S/c29-22-9-7-17(20-5-1-11-26-24(20)22)14-28(16-19-4-3-13-31-19)15-18-8-10-23(30)25-21(18)6-2-12-27-25/h1-13,29-30H,14-16H2
InChIKeyDCSLAAUFCGHSGE-UHFFFAOYSA-N
XLogP5.46
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol?
The IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol (CID 45112669) is 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol.
What is the SMILES notation for 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol?
The canonical SMILES for 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol is Oc1ccc(CN(Cc2cccs2)Cc2ccc(O)c3ncccc23)c2cccnc12.
What is the InChIKey of 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol?
The InChIKey is DCSLAAUFCGHSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-22-9-7-17(20-5-1-11-26-24(20)22)14-28(16-19-4-3-13-31-19)15-18-8-10-23(30)25-21(18)6-2-12-27-25/h1-13,29-30H,14-16H2.
What are the key properties of 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol?
5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol has a molecular weight of 427.53 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-hydroxyquinolin-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 45112669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).