4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide

C25H24N4O3 — CID 135423108

IUPAC4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/[C@H]2CCCN2C(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)c1
InChIInChI=1S/C25H24N4O3/c26-24(27)19-8-11-22(30)18(14-19)7-10-21-2-1-13-29(21)25(32)17-5-3-16(4-6-17)20-9-12-23(31)28-15-20/h3-12,14-15,21,30H,1-2,13H2,(H3,26,27)(H,28,31)/b10-7+/t21-/m1/s1
InChIKeyHAOGHGAXAUGNQA-TYOLEZHBSA-N
MW428.49 g/mol
LogP3.35
Rot. Bonds5

About 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide

4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide (PubChem CID 135423108) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide
PubChem CID135423108
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/[C@H]2CCCN2C(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)c1
InChIInChI=1S/C25H24N4O3/c26-24(27)19-8-11-22(30)18(14-19)7-10-21-2-1-13-29(21)25(32)17-5-3-16(4-6-17)20-9-12-23(31)28-15-20/h3-12,14-15,21,30H,1-2,13H2,(H3,26,27)(H,28,31)/b10-7+/t21-/m1/s1
InChIKeyHAOGHGAXAUGNQA-TYOLEZHBSA-N
XLogP3.35
TPSA123.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate
CID 91493570
1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 43120481
4-hydroxy-3-[(E)-prop-1-enyl]benzenecarboximidamide
CID 142087834
4-hydroxy-3-prop-1-enylbenzenecarboximidamide
CID 141032250
5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde
CID 142063227
1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde
CID 146357901
ethane;methoxymethane;1-methyl-3-prop-2-enylbenzene;3-[3-oxo-2-[1-[4-(2-oxo-1H-pyridin-4-yl)benzoyl]pyrrolidin-2-yl]propyl]benzenecarboximidamide
CID 142063225
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyridin-2-one
CID 65320539
1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 142904975
6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one
CID 142063231
(3R)-1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxamide
CID 28826297
5-[2-(3-aminopropyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 114041022

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide?
The IUPAC name of 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide (CID 135423108) is 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide?
The canonical SMILES for 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(/C=C/[C@H]2CCCN2C(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)c1.
What is the InChIKey of 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide?
The InChIKey is HAOGHGAXAUGNQA-TYOLEZHBSA-N. The full InChI is InChI=1S/C25H24N4O3/c26-24(27)19-8-11-22(30)18(14-19)7-10-21-2-1-13-29(21)25(32)17-5-3-16(4-6-17)20-9-12-23(31)28-15-20/h3-12,14-15,21,30H,1-2,13H2,(H3,26,27)(H,28,31)/b10-7+/t21-/m1/s1.
What are the key properties of 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide?
4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide has a molecular weight of 428.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 135423108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).