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

C25H25N3O8 — CID 4863975

IUPAC4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25N3O8/c29-23(17-5-6-19-20(14-17)36-15-35-19)21-22(16-3-1-4-18(13-16)28(32)33)27(25(31)24(21)30)8-2-7-26-9-11-34-12-10-26/h1,3-6,13-14,22,29H,2,7-12,15H2
InChIKeyNRWMQVRYXNYTGH-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.47
Rot. Bonds7

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

4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 4863975) has the molecular formula C25H25N3O8 and a molecular weight of 495.49 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID4863975
Molecular FormulaC25H25N3O8
Molecular Weight495.49 g/mol
Exact Mass495.16
IUPAC Name4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25N3O8/c29-23(17-5-6-19-20(14-17)36-15-35-19)21-22(16-3-1-4-18(13-16)28(32)33)27(25(31)24(21)30)8-2-7-26-9-11-34-12-10-26/h1,3-6,13-14,22,29H,2,7-12,15H2
InChIKeyNRWMQVRYXNYTGH-UHFFFAOYSA-N
XLogP2.47
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864082
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1288805
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 24819779
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 7897186
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6221092
(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
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864060
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2951141
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40857800
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98387457

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 4863975) is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is NRWMQVRYXNYTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O8/c29-23(17-5-6-19-20(14-17)36-15-35-19)21-22(16-3-1-4-18(13-16)28(32)33)27(25(31)24(21)30)8-2-7-26-9-11-34-12-10-26/h1,3-6,13-14,22,29H,2,7-12,15H2.
What are the key properties of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 495.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4863975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).