(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H28N4O4 — CID 6195594

IUPAC(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C29H28N4O4/c1-4-14-37-22-11-5-10-21(15-22)25-23(27(35)29(36)33(25)17-20-9-6-12-30-16-20)26(34)24-19(3)32-13-7-8-18(2)28(32)31-24/h5-13,15-16,25,34H,4,14,17H2,1-3H3/b26-23+
InChIKeyBVEQZZYCRRCRAH-WNAAXNPUSA-N
MW496.57 g/mol
LogP4.76
Rot. Bonds7

About (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6195594) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6195594
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C29H28N4O4/c1-4-14-37-22-11-5-10-21(15-22)25-23(27(35)29(36)33(25)17-20-9-6-12-30-16-20)26(34)24-19(3)32-13-7-8-18(2)28(32)31-24/h5-13,15-16,25,34H,4,14,17H2,1-3H3/b26-23+
InChIKeyBVEQZZYCRRCRAH-WNAAXNPUSA-N
XLogP4.76
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.76
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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-hexoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4704248
(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6195575
5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4704440
(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6195696
(4E)-1-[3-(diethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6195747
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98323741
4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4704289
4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4704288
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994404
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3930004
4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4703984
(4E)-5-(3-butoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6167888

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 6195594) is (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is BVEQZZYCRRCRAH-WNAAXNPUSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-14-37-22-11-5-10-21(15-22)25-23(27(35)29(36)33(25)17-20-9-6-12-30-16-20)26(34)24-19(3)32-13-7-8-18(2)28(32)31-24/h5-13,15-16,25,34H,4,14,17H2,1-3H3/b26-23+.
What are the key properties of (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 496.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6195594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).