4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C23H17N3O5 — CID 4864153

IUPAC4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2cccnc2)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O5/c27-21(15-5-6-17-18(9-15)31-13-30-17)19-20(16-4-2-8-25-11-16)26(23(29)22(19)28)12-14-3-1-7-24-10-14/h1-11,20,27H,12-13H2
InChIKeyWURPGYSJEKOULG-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.83
Rot. Bonds4

About 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4864153) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4864153
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2cccnc2)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O5/c27-21(15-5-6-17-18(9-15)31-13-30-17)19-20(16-4-2-8-25-11-16)26(23(29)22(19)28)12-14-3-1-7-24-10-14/h1-11,20,27H,12-13H2
InChIKeyWURPGYSJEKOULG-UHFFFAOYSA-N
XLogP2.83
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.83
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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631870
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6221147
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6221135
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631460
(4E,5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98379136
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41012590
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630943
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108579842
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692650
3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7072329
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 94483952
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 35793407

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4864153) is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)C(c2cccnc2)C1=C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is WURPGYSJEKOULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-21(15-5-6-17-18(9-15)31-13-30-17)19-20(16-4-2-8-25-11-16)26(23(29)22(19)28)12-14-3-1-7-24-10-14/h1-11,20,27H,12-13H2.
What are the key properties of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 415.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4864153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).