(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C22H19N3O6 — CID 40841222

IUPAC(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccco2)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O6/c26-20(14-4-5-15-17(11-14)31-13-30-15)18-19(16-3-1-10-29-16)25(22(28)21(18)27)8-2-7-24-9-6-23-12-24/h1,3-6,9-12,19,26H,2,7-8,13H2/t19-/m0/s1
InChIKeyOLWSEYBRJXMZAV-IBGZPJMESA-N
MW421.41 g/mol
LogP2.72
Rot. Bonds6

About (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 40841222) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID40841222
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccco2)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O6/c26-20(14-4-5-15-17(11-14)31-13-30-15)18-19(16-3-1-10-29-16)25(22(28)21(18)27)8-2-7-24-9-6-23-12-24/h1,3-6,9-12,19,26H,2,7-8,13H2/t19-/m0/s1
InChIKeyOLWSEYBRJXMZAV-IBGZPJMESA-N
XLogP2.72
TPSA107.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1305568
(4E,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5447595
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2909845
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5437287
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108656027
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6292671
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864060
(4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6115949
(5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41080636
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2945734
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1287429
(5S)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 93472813

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 40841222) is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccco2)C1=C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is OLWSEYBRJXMZAV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N3O6/c26-20(14-4-5-15-17(11-14)31-13-30-15)18-19(16-3-1-10-29-16)25(22(28)21(18)27)8-2-7-24-9-6-23-12-24/h1,3-6,9-12,19,26H,2,7-8,13H2/t19-/m0/s1.
What are the key properties of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 421.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40841222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).