(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C23H28N4O5 — CID 110276669

IUPAC(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C23H28N4O5/c1-13-14(2)24-15(3)18(13)21(28)19-20(16-8-6-9-17(12-16)27(31)32)26(23(30)22(19)29)11-7-10-25(4)5/h6,8-9,12,20,24,28H,7,10-11H2,1-5H3/b21-19+
InChIKeyCZBPUJLMCBBZQA-XUTLUUPISA-N
MW440.50 g/mol
LogP3.22
Rot. Bonds7

About (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 110276669) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID110276669
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C23H28N4O5/c1-13-14(2)24-15(3)18(13)21(28)19-20(16-8-6-9-17(12-16)27(31)32)26(23(30)22(19)29)11-7-10-25(4)5/h6,8-9,12,20,24,28H,7,10-11H2,1-5H3/b21-19+
InChIKeyCZBPUJLMCBBZQA-XUTLUUPISA-N
XLogP3.22
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 110276680
methyl 4-[(E)-[(2R)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98324439
methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835903
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98318131
methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3296035
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6243569
(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 28836200
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 42956196
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98377582
(4E)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6091016
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40964484

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 110276669) is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is CZBPUJLMCBBZQA-XUTLUUPISA-N. The full InChI is InChI=1S/C23H28N4O5/c1-13-14(2)24-15(3)18(13)21(28)19-20(16-8-6-9-17(12-16)27(31)32)26(23(30)22(19)29)11-7-10-25(4)5/h6,8-9,12,20,24,28H,7,10-11H2,1-5H3/b21-19+.
What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 440.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110276669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).