(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C27H32N4O4 — CID 40994389

IUPAC(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C27H32N4O4/c1-6-35-20-12-10-19(11-13-20)23-21(25(33)27(34)31(23)16-8-14-29(4)5)24(32)22-18(3)28-26-17(2)9-7-15-30(22)26/h7,9-13,15,23,32H,6,8,14,16H2,1-5H3/b24-21+/t23-/m0/s1
InChIKeyYBTKKPMGVCOVIR-BUANBSPESA-N
MW476.58 g/mol
LogP3.72
Rot. Bonds8

About (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40994389) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID40994389
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C27H32N4O4/c1-6-35-20-12-10-19(11-13-20)23-21(25(33)27(34)31(23)16-8-14-29(4)5)24(32)22-18(3)28-26-17(2)9-7-15-30(22)26/h7,9-13,15,23,32H,6,8,14,16H2,1-5H3/b24-21+/t23-/m0/s1
InChIKeyYBTKKPMGVCOVIR-BUANBSPESA-N
XLogP3.72
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98386330
(4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98317416
(5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40835274
(4E,5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98386148
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98377396
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98120510
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 98386602
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6319843
(4E,5S)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98378534
1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4703868
(5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40835278
(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

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 40994389) is (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YBTKKPMGVCOVIR-BUANBSPESA-N. The full InChI is InChI=1S/C27H32N4O4/c1-6-35-20-12-10-19(11-13-20)23-21(25(33)27(34)31(23)16-8-14-29(4)5)24(32)22-18(3)28-26-17(2)9-7-15-30(22)26/h7,9-13,15,23,32H,6,8,14,16H2,1-5H3/b24-21+/t23-/m0/s1.
What are the key properties of (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 476.58 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40994389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).