2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid

C26H22N4O3 — CID 167444508

IUPAC2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid
SMILESC/N=C/C(=C(\N)c1ccc(OCc2cc(C(=O)O)c3ccccc3n2)cc1)c1ccncc1
InChIInChI=1S/C26H22N4O3/c1-28-15-23(17-10-12-29-13-11-17)25(27)18-6-8-20(9-7-18)33-16-19-14-22(26(31)32)21-4-2-3-5-24(21)30-19/h2-15H,16,27H2,1H3,(H,31,32)/b25-23+,28-15+
InChIKeyJYGPURGTSYTBPY-ZRAQYNDPSA-N
MW438.49 g/mol
LogP4.43
Rot. Bonds7

About 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid

2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid (PubChem CID 167444508) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid
PubChem CID167444508
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid
SMILESC/N=C/C(=C(\N)c1ccc(OCc2cc(C(=O)O)c3ccccc3n2)cc1)c1ccncc1
InChIInChI=1S/C26H22N4O3/c1-28-15-23(17-10-12-29-13-11-17)25(27)18-6-8-20(9-7-18)33-16-19-14-22(26(31)32)21-4-2-3-5-24(21)30-19/h2-15H,16,27H2,1H3,(H,31,32)/b25-23+,28-15+
InChIKeyJYGPURGTSYTBPY-ZRAQYNDPSA-N
XLogP4.43
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate
CID 174037470
2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one
CID 167444503
3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine
CID 174037357
2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane
CID 167444584
2-[[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline-4-carboxylic acid
CID 167444517
(Z)-1-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
CID 167444569
2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide
CID 174037149
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
3-(dimethylamino)-2-pyridin-4-yl-1-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 74959817
4-chloro-2-(phenoxymethyl)quinoline
CID 134835185
azanium 2-(4-carboxy-2-pyridinyl)quinoline-4-carboxylic acid
CID 101438368

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid (CID 167444508) is 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid is C/N=C/C(=C(\N)c1ccc(OCc2cc(C(=O)O)c3ccccc3n2)cc1)c1ccncc1.
What is the InChIKey of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid?
The InChIKey is JYGPURGTSYTBPY-ZRAQYNDPSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-28-15-23(17-10-12-29-13-11-17)25(27)18-6-8-20(9-7-18)33-16-19-14-22(26(31)32)21-4-2-3-5-24(21)30-19/h2-15H,16,27H2,1H3,(H,31,32)/b25-23+,28-15+.
What are the key properties of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid?
2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid has a molecular weight of 438.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 167444508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).