(3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile

C19H18N3O3+ — CID 7457224

IUPAC(3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
SMILESCCOc1ccc([C@H]2[C@H]([n+]3ccccc3)C(=O)NC(=O)[C@@H]2C#N)cc1
InChIInChI=1S/C19H17N3O3/c1-2-25-14-8-6-13(7-9-14)16-15(12-20)18(23)21-19(24)17(16)22-10-4-3-5-11-22/h3-11,15-17H,2H2,1H3/p+1/t15-,16-,17+/m1/s1
InChIKeyBJIJMXKYKCHKOY-ZACQAIPSSA-O
MW336.37 g/mol
LogP1.49
Rot. Bonds4

About (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile

(3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile (PubChem CID 7457224) has the molecular formula C19H18N3O3+ and a molecular weight of 336.37 g/mol. Its IUPAC name is (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
PubChem CID7457224
Molecular FormulaC19H18N3O3+
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name(3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
SMILESCCOc1ccc([C@H]2[C@H]([n+]3ccccc3)C(=O)NC(=O)[C@@H]2C#N)cc1
InChIInChI=1S/C19H17N3O3/c1-2-25-14-8-6-13(7-9-14)16-15(12-20)18(23)21-19(24)17(16)22-10-4-3-5-11-22/h3-11,15-17H,2H2,1H3/p+1/t15-,16-,17+/m1/s1
InChIKeyBJIJMXKYKCHKOY-ZACQAIPSSA-O
XLogP1.49
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile 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 (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
The IUPAC name of (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile (CID 7457224) is (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
The canonical SMILES for (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile is CCOc1ccc([C@H]2[C@H]([n+]3ccccc3)C(=O)NC(=O)[C@@H]2C#N)cc1.
What is the InChIKey of (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
The InChIKey is BJIJMXKYKCHKOY-ZACQAIPSSA-O. The full InChI is InChI=1S/C19H17N3O3/c1-2-25-14-8-6-13(7-9-14)16-15(12-20)18(23)21-19(24)17(16)22-10-4-3-5-11-22/h3-11,15-17H,2H2,1H3/p+1/t15-,16-,17+/m1/s1.
What are the key properties of (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
(3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile has a molecular weight of 336.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-(4-ethoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile is sourced from PubChem (CID 7457224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).