5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol

C29H27N3O2 — CID 25268908

IUPAC5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol
SMILESCc1ccc([C@H](C)N(Cc2ccc(O)c3ncccc23)Cc2ccc(O)c3ncccc23)cc1
InChIInChI=1S/C29H27N3O2/c1-19-7-9-21(10-8-19)20(2)32(17-22-11-13-26(33)28-24(22)5-3-15-30-28)18-23-12-14-27(34)29-25(23)6-4-16-31-29/h3-16,20,33-34H,17-18H2,1-2H3/t20-/m0/s1
InChIKeyPTYHMXYWMCRQHE-FQEVSTJZSA-N
MW449.55 g/mol
LogP6.27
Rot. Bonds6

About 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol

5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol (PubChem CID 25268908) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol
PubChem CID25268908
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol
SMILESCc1ccc([C@H](C)N(Cc2ccc(O)c3ncccc23)Cc2ccc(O)c3ncccc23)cc1
InChIInChI=1S/C29H27N3O2/c1-19-7-9-21(10-8-19)20(2)32(17-22-11-13-26(33)28-24(22)5-3-15-30-28)18-23-12-14-27(34)29-25(23)6-4-16-31-29/h3-16,20,33-34H,17-18H2,1-2H3/t20-/m0/s1
InChIKeyPTYHMXYWMCRQHE-FQEVSTJZSA-N
XLogP6.27
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Oxine-copper
CID 3032555
Hydroxyquinoline sulfate
CID 517000
5-Methyl-8-hydroxyquinoline
CID 71208
Tris-(8-hydroxyquinoline)aluminum
CID 16683111
5-(N-methyl-N-propargylaminomethyl)-8-hydroxyquinoline
CID 6918822
Khinozol
CID 8639
Indium In-111 Oxyquinoline
CID 119117
5-(4-Morpholinylmethyl)-8-quinolinol
CID 1090303
5-(1-Piperidinylmethyl)-8-quinolinol
CID 279619
5-(Hydroxymethyl)quinolin-8-ol
CID 675786
7-(Piperidin-1-ylmethyl)quinolin-8-ol
CID 245742
9-(4-Hydroxyphenyl)-2,7-Phenanthroline
CID 447874

Frequently Asked Questions

What is the IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol?
The IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol (CID 25268908) is 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol.
What is the SMILES notation for 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol?
The canonical SMILES for 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol is Cc1ccc([C@H](C)N(Cc2ccc(O)c3ncccc23)Cc2ccc(O)c3ncccc23)cc1.
What is the InChIKey of 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol?
The InChIKey is PTYHMXYWMCRQHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-19-7-9-21(10-8-19)20(2)32(17-22-11-13-26(33)28-24(22)5-3-15-30-28)18-23-12-14-27(34)29-25(23)6-4-16-31-29/h3-16,20,33-34H,17-18H2,1-2H3/t20-/m0/s1.
What are the key properties of 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol?
5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol has a molecular weight of 449.55 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-hydroxyquinolin-5-yl)methyl-[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]quinolin-8-ol is sourced from PubChem (CID 25268908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).