(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione

C23H15BrN2O5 — CID 1105309

IUPAC(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O5/c24-15-6-3-13(4-7-15)21(27)19-20(14-5-8-17-18(10-14)31-12-30-17)26(23(29)22(19)28)16-2-1-9-25-11-16/h1-11,20,27H,12H2/t20-/m0/s1
InChIKeyQGEAAXCRITTWPX-FQEVSTJZSA-N
MW479.29 g/mol
LogP4.20
Rot. Bonds3

About (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione

(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 1105309) has the molecular formula C23H15BrN2O5 and a molecular weight of 479.29 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID1105309
Molecular FormulaC23H15BrN2O5
Molecular Weight479.29 g/mol
Exact Mass478.02
IUPAC Name(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O5/c24-15-6-3-13(4-7-15)21(27)19-20(14-5-8-17-18(10-14)31-12-30-17)26(23(29)22(19)28)16-2-1-9-25-11-16/h1-11,20,27H,12H2/t20-/m0/s1
InChIKeyQGEAAXCRITTWPX-FQEVSTJZSA-N
XLogP4.20
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 54.20
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

(5R)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1105310
(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122921
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 41249017
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108678698
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1206353
(5S)-5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752171
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628893
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590835
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593189
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593188
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345808

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione (CID 1105309) is (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C1=C(O)c1ccc(Br)cc1.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is QGEAAXCRITTWPX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H15BrN2O5/c24-15-6-3-13(4-7-15)21(27)19-20(14-5-8-17-18(10-14)31-12-30-17)26(23(29)22(19)28)16-2-1-9-25-11-16/h1-11,20,27H,12H2/t20-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 479.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1105309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).