(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C24H28N2O6 — CID 28837446

IUPAC(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2C(=C(O)c3ccc(OC)cc3O)C(=O)C(=O)N2CCCN(C)C)c1
InChIInChI=1S/C24H28N2O6/c1-25(2)11-6-12-26-21(15-7-5-8-16(13-15)31-3)20(23(29)24(26)30)22(28)18-10-9-17(32-4)14-19(18)27/h5,7-10,13-14,21,27-28H,6,11-12H2,1-4H3/t21-/m0/s1
InChIKeyDMDZUZOOIVEVNY-NRFANRHFSA-N
MW440.50 g/mol
LogP2.78
Rot. Bonds8

About (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28837446) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID28837446
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2C(=C(O)c3ccc(OC)cc3O)C(=O)C(=O)N2CCCN(C)C)c1
InChIInChI=1S/C24H28N2O6/c1-25(2)11-6-12-26-21(15-7-5-8-16(13-15)31-3)20(23(29)24(26)30)22(28)18-10-9-17(32-4)14-19(18)27/h5,7-10,13-14,21,27-28H,6,11-12H2,1-4H3/t21-/m0/s1
InChIKeyDMDZUZOOIVEVNY-NRFANRHFSA-N
XLogP2.78
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
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)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 42956197
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837442
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 42956196
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648264
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40875165
(5S)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28837197
methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73264035
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 98357411
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 28837422
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 73264025
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837181
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694170

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 28837446) is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc([C@H]2C(=C(O)c3ccc(OC)cc3O)C(=O)C(=O)N2CCCN(C)C)c1.
What is the InChIKey of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is DMDZUZOOIVEVNY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-25(2)11-6-12-26-21(15-7-5-8-16(13-15)31-3)20(23(29)24(26)30)22(28)18-10-9-17(32-4)14-19(18)27/h5,7-10,13-14,21,27-28H,6,11-12H2,1-4H3/t21-/m0/s1.
What are the key properties of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 440.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28837446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).