butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate

C26H25N3O3 — CID 19232971

IUPACbutyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(c2ccncc2)c2ccc3cccnc3c2O)c1
InChIInChI=1S/C26H25N3O3/c1-2-3-16-32-26(31)20-6-4-8-21(17-20)29-23(19-11-14-27-15-12-19)22-10-9-18-7-5-13-28-24(18)25(22)30/h4-15,17,23,29-30H,2-3,16H2,1H3
InChIKeyLGAHSNYYZWTTAH-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.49
Rot. Bonds8

About butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate

butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate (PubChem CID 19232971) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
PubChem CID19232971
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Namebutyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(c2ccncc2)c2ccc3cccnc3c2O)c1
InChIInChI=1S/C26H25N3O3/c1-2-3-16-32-26(31)20-6-4-8-21(17-20)29-23(19-11-14-27-15-12-19)22-10-9-18-7-5-13-28-24(18)25(22)30/h4-15,17,23,29-30H,2-3,16H2,1H3
InChIKeyLGAHSNYYZWTTAH-UHFFFAOYSA-N
XLogP5.49
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate?
The IUPAC name of butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate (CID 19232971) is butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate.
What is the SMILES notation for butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate?
The canonical SMILES for butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate is CCCCOC(=O)c1cccc(NC(c2ccncc2)c2ccc3cccnc3c2O)c1.
What is the InChIKey of butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate?
The InChIKey is LGAHSNYYZWTTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-2-3-16-32-26(31)20-6-4-8-21(17-20)29-23(19-11-14-27-15-12-19)22-10-9-18-7-5-13-28-24(18)25(22)30/h4-15,17,23,29-30H,2-3,16H2,1H3.
What are the key properties of butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate?
butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate has a molecular weight of 427.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate is sourced from PubChem (CID 19232971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).