(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C29H25N3O3 — CID 108581397

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2Cc2ccccn2)cc1
InChIInChI=1S/C29H25N3O3/c1-31(2)22-15-13-20(14-16-22)26-25(27(33)24-12-7-9-19-8-3-4-11-23(19)24)28(34)29(35)32(26)18-21-10-5-6-17-30-21/h3-17,26,33H,18H2,1-2H3/b27-25-
InChIKeyJZMGSXMDQARKHD-RFBIWTDZSA-N
MW463.54 g/mol
LogP4.92
Rot. Bonds5

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108581397) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108581397
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2Cc2ccccn2)cc1
InChIInChI=1S/C29H25N3O3/c1-31(2)22-15-13-20(14-16-22)26-25(27(33)24-12-7-9-19-8-3-4-11-23(19)24)28(34)29(35)32(26)18-21-10-5-6-17-30-21/h3-17,26,33H,18H2,1-2H3/b27-25-
InChIKeyJZMGSXMDQARKHD-RFBIWTDZSA-N
XLogP4.92
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576533
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581436
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581410
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615956
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588927
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581386
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581429
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108640112
(4Z)-5-(4-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642786
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634787
(4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108668359
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576513

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108581397) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is CN(C)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2Cc2ccccn2)cc1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is JZMGSXMDQARKHD-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-31(2)22-15-13-20(14-16-22)26-25(27(33)24-12-7-9-19-8-3-4-11-23(19)24)28(34)29(35)32(26)18-21-10-5-6-17-30-21/h3-17,26,33H,18H2,1-2H3/b27-25-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 463.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).