2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium

C20H22N3O4+ — CID 7048490

IUPAC2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
SMILESO=C1C(=O)N(CC[NH2+]CCO)[C@H](c2cccnc2)C1=C(O)c1ccccc1
InChIInChI=1S/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,17,21,24-25H,9-12H2/p+1/t17-/m1/s1
InChIKeyUQHNEHQZGHJBMD-QGZVFWFLSA-O
MW368.41 g/mol
LogP0.06
Rot. Bonds7

About 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium

2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium (PubChem CID 7048490) has the molecular formula C20H22N3O4+ and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
PubChem CID7048490
Molecular FormulaC20H22N3O4+
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
SMILESO=C1C(=O)N(CC[NH2+]CCO)[C@H](c2cccnc2)C1=C(O)c1ccccc1
InChIInChI=1S/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,17,21,24-25H,9-12H2/p+1/t17-/m1/s1
InChIKeyUQHNEHQZGHJBMD-QGZVFWFLSA-O
XLogP0.06
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5308306
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5441483
4-[hydroxy(phenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 74938513
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3154131
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628637
(4Z)-1-butyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631359
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631546
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631512
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 97037349
(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630405
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631447
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631606

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium?
The IUPAC name of 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium (CID 7048490) is 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium is O=C1C(=O)N(CC[NH2+]CCO)[C@H](c2cccnc2)C1=C(O)c1ccccc1.
What is the InChIKey of 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium?
The InChIKey is UQHNEHQZGHJBMD-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,17,21,24-25H,9-12H2/p+1/t17-/m1/s1.
What are the key properties of 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium?
2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium has a molecular weight of 368.41 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium is sourced from PubChem (CID 7048490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).