(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H29N3O4 — CID 108631241

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)cc1C
InChIInChI=1S/C24H29N3O4/c1-5-31-19-10-9-17(14-16(19)2)22(28)20-21(18-8-6-11-25-15-18)27(24(30)23(20)29)13-7-12-26(3)4/h6,8-11,14-15,21,28H,5,7,12-13H2,1-4H3/b22-20-
InChIKeyFOWSJUTUPDLIIK-XDOYNYLZSA-N
MW423.51 g/mol
LogP3.16
Rot. Bonds8

About (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631241) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631241
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)cc1C
InChIInChI=1S/C24H29N3O4/c1-5-31-19-10-9-17(14-16(19)2)22(28)20-21(18-8-6-11-25-15-18)27(24(30)23(20)29)13-7-12-26(3)4/h6,8-11,14-15,21,28H,5,7,12-13H2,1-4H3/b22-20-
InChIKeyFOWSJUTUPDLIIK-XDOYNYLZSA-N
XLogP3.16
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631467
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617554
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631255
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40831667
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631020
1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 2911384
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631275
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4041144
(4Z)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 23963218
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 40895301
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1332653
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6044976

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631241) is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)cc1C.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is FOWSJUTUPDLIIK-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-5-31-19-10-9-17(14-16(19)2)22(28)20-21(18-8-6-11-25-15-18)27(24(30)23(20)29)13-7-12-26(3)4/h6,8-11,14-15,21,28H,5,7,12-13H2,1-4H3/b22-20-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 423.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).