(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

C25H27ClN4O3 — CID 40865139

IUPAC(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O3/c1-4-28(5-2)14-15-30-22(17-9-11-18(26)12-10-17)20(24(32)25(30)33)23(31)21-16(3)27-19-8-6-7-13-29(19)21/h6-13,22,31H,4-5,14-15H2,1-3H3/b23-20+/t22-/m0/s1
InChIKeyVSOSSIHMCPDSFP-HFEWCJDKSA-N
MW466.97 g/mol
LogP4.06
Rot. Bonds7

About (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 40865139) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID40865139
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O3/c1-4-28(5-2)14-15-30-22(17-9-11-18(26)12-10-17)20(24(32)25(30)33)23(31)21-16(3)27-19-8-6-7-13-29(19)21/h6-13,22,31H,4-5,14-15H2,1-3H3/b23-20+/t22-/m0/s1
InChIKeyVSOSSIHMCPDSFP-HFEWCJDKSA-N
XLogP4.06
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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,5R)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98376250
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 28748017
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6188528
(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6188535
5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5270342
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 28748009
(5R)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 28747604
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98386496
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6319789
(5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 28747600
1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3482434
1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3266603

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 40865139) is (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is VSOSSIHMCPDSFP-HFEWCJDKSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-4-28(5-2)14-15-30-22(17-9-11-18(26)12-10-17)20(24(32)25(30)33)23(31)21-16(3)27-19-8-6-7-13-29(19)21/h6-13,22,31H,4-5,14-15H2,1-3H3/b23-20+/t22-/m0/s1.
What are the key properties of (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 466.97 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 40865139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).