(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C26H22N2O6 — CID 41033890

IUPAC(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C26H22N2O6/c1-32-19-5-2-17(3-6-19)23-22(24(29)18-4-7-20-21(14-18)34-13-12-33-20)25(30)26(31)28(23)15-16-8-10-27-11-9-16/h2-11,14,23,29H,12-13,15H2,1H3/t23-/m0/s1
InChIKeyIGAHGTGTKCHDPX-QHCPKHFHSA-N
MW458.47 g/mol
LogP3.48
Rot. Bonds5

About (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41033890) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID41033890
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C26H22N2O6/c1-32-19-5-2-17(3-6-19)23-22(24(29)18-4-7-20-21(14-18)34-13-12-33-20)25(30)26(31)28(23)15-16-8-10-27-11-9-16/h2-11,14,23,29H,12-13,15H2,1H3/t23-/m0/s1
InChIKeyIGAHGTGTKCHDPX-QHCPKHFHSA-N
XLogP3.48
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.48
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'}

Analyze (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6135924
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6135929
methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate
CID 3382422
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594175
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635325
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6221147
(5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 26821574
(5S)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 97037728
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41065569
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 4167939
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108576675
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3828313

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 41033890) is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is IGAHGTGTKCHDPX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-32-19-5-2-17(3-6-19)23-22(24(29)18-4-7-20-21(14-18)34-13-12-33-20)25(30)26(31)28(23)15-16-8-10-27-11-9-16/h2-11,14,23,29H,12-13,15H2,1H3/t23-/m0/s1.
What are the key properties of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 458.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41033890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).