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

C26H28N2O7 — CID 7897186

IUPAC(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C26H28N2O7/c1-32-19-5-2-4-17(14-19)23-22(24(29)18-6-7-20-21(15-18)35-16-34-20)25(30)26(31)28(23)9-3-8-27-10-12-33-13-11-27/h2,4-7,14-15,23,29H,3,8-13,16H2,1H3/t23-/m1/s1
InChIKeyWUCLHYKWAVSSGE-HSZRJFAPSA-N
MW480.52 g/mol
LogP2.57
Rot. Bonds7

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

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 7897186) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID7897186
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C26H28N2O7/c1-32-19-5-2-4-17(14-19)23-22(24(29)18-6-7-20-21(15-18)35-16-34-20)25(30)26(31)28(23)9-3-8-27-10-12-33-13-11-27/h2,4-7,14-15,23,29H,3,8-13,16H2,1H3/t23-/m1/s1
InChIKeyWUCLHYKWAVSSGE-HSZRJFAPSA-N
XLogP2.57
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.57
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

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1288805
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2917666
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6063168
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3375496
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4506749
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 23932834
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6995365
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6230229
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6220956
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4863975
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
CID 171156855
(4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6160661

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 7897186) is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1.
What is the InChIKey of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is WUCLHYKWAVSSGE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-32-19-5-2-4-17(14-19)23-22(24(29)18-6-7-20-21(15-18)35-16-34-20)25(30)26(31)28(23)9-3-8-27-10-12-33-13-11-27/h2,4-7,14-15,23,29H,3,8-13,16H2,1H3/t23-/m1/s1.
What are the key properties of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 480.52 g/mol, XLogP of 2.57, 7 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-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7897186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).