5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol

C27H23N3O2 — CID 25015251

IUPAC5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2ccccc2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C27H23N3O2/c31-24-12-10-20(22-8-4-14-28-26(22)24)17-30(16-19-6-2-1-3-7-19)18-21-11-13-25(32)27-23(21)9-5-15-29-27/h1-15,31-32H,16-18H2
InChIKeyLWPMUMIMHKHREW-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.40
Rot. Bonds6

About 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol

5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol (PubChem CID 25015251) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol
PubChem CID25015251
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2ccccc2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C27H23N3O2/c31-24-12-10-20(22-8-4-14-28-26(22)24)17-30(16-19-6-2-1-3-7-19)18-21-11-13-25(32)27-23(21)9-5-15-29-27/h1-15,31-32H,16-18H2
InChIKeyLWPMUMIMHKHREW-UHFFFAOYSA-N
XLogP5.40
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol?
The IUPAC name of 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol (CID 25015251) is 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol.
What is the SMILES notation for 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol?
The canonical SMILES for 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol is Oc1ccc(CN(Cc2ccccc2)Cc2ccc(O)c3ncccc23)c2cccnc12.
What is the InChIKey of 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol?
The InChIKey is LWPMUMIMHKHREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c31-24-12-10-20(22-8-4-14-28-26(22)24)17-30(16-19-6-2-1-3-7-19)18-21-11-13-25(32)27-23(21)9-5-15-29-27/h1-15,31-32H,16-18H2.
What are the key properties of 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol?
5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol has a molecular weight of 421.50 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol is sourced from PubChem (CID 25015251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).