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

C24H27N3O6 — CID 73264076

IUPAC1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1cc(O)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C24H27N3O6/c1-14-12-18(19(28)13-15(14)2)22(29)20-21(16-6-8-17(9-7-16)27(32)33)26(24(31)23(20)30)11-5-10-25(3)4/h6-9,12-13,21,28-29H,5,10-11H2,1-4H3
InChIKeyRCQBNEKNPNRETQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.29
Rot. Bonds7

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

1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 73264076) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID73264076
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1cc(O)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C24H27N3O6/c1-14-12-18(19(28)13-15(14)2)22(29)20-21(16-6-8-17(9-7-16)27(32)33)26(24(31)23(20)30)11-5-10-25(3)4/h6-9,12-13,21,28-29H,5,10-11H2,1-4H3
InChIKeyRCQBNEKNPNRETQ-UHFFFAOYSA-N
XLogP3.29
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.29
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 28837585
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 73264073
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27291009
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 28837615
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2917471
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108611757
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40909886
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2909489
(4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108581718
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 42955355
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 73264006
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40835867

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 73264076) is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1cc(O)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is RCQBNEKNPNRETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14-12-18(19(28)13-15(14)2)22(29)20-21(16-6-8-17(9-7-16)27(32)33)26(24(31)23(20)30)11-5-10-25(3)4/h6-9,12-13,21,28-29H,5,10-11H2,1-4H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 453.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73264076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).