N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide

C23H19N3O4 — CID 136884220

IUPACN-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide
SMILESC[C@@H](/C(=N\NC(=O)c1ccncc1)c1ccc(O)cc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C23H19N3O4/c1-14(21-18-4-2-3-5-19(18)23(29)30-21)20(15-6-8-17(27)9-7-15)25-26-22(28)16-10-12-24-13-11-16/h2-14,21,27H,1H3,(H,26,28)/b25-20+/t14-,21+/m0/s1
InChIKeyFXTBJZLPLIOLBT-OWHQUOOMSA-N
MW401.42 g/mol
LogP3.47
Rot. Bonds5

About N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide

N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide (PubChem CID 136884220) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide
PubChem CID136884220
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC NameN-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide
SMILESC[C@@H](/C(=N\NC(=O)c1ccncc1)c1ccc(O)cc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C23H19N3O4/c1-14(21-18-4-2-3-5-19(18)23(29)30-21)20(15-6-8-17(27)9-7-15)25-26-22(28)16-10-12-24-13-11-16/h2-14,21,27H,1H3,(H,26,28)/b25-20+/t14-,21+/m0/s1
InChIKeyFXTBJZLPLIOLBT-OWHQUOOMSA-N
XLogP3.47
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide (CID 136884220) is N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide is C[C@@H](/C(=N\NC(=O)c1ccncc1)c1ccc(O)cc1)[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide?
The InChIKey is FXTBJZLPLIOLBT-OWHQUOOMSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-14(21-18-4-2-3-5-19(18)23(29)30-21)20(15-6-8-17(27)9-7-15)25-26-22(28)16-10-12-24-13-11-16/h2-14,21,27H,1H3,(H,26,28)/b25-20+/t14-,21+/m0/s1.
What are the key properties of N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide?
N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2S)-1-(4-hydroxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 136884220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).