(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H25N3O4 — CID 42956181

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2O)C1c1ccncc1
InChIInChI=1S/C25H25N3O4/c1-27(2)14-5-15-28-21(17-10-12-26-13-11-17)20(24(31)25(28)32)23(30)19-9-8-16-6-3-4-7-18(16)22(19)29/h3-4,6-13,21,29-30H,5,14-15H2,1-2H3/b23-20-
InChIKeyODTJAXUJWPZEGQ-ATJXCDBQSA-N
MW431.49 g/mol
LogP3.31
Rot. Bonds6

About (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 42956181) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID42956181
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2O)C1c1ccncc1
InChIInChI=1S/C25H25N3O4/c1-27(2)14-5-15-28-21(17-10-12-26-13-11-17)20(24(31)25(28)32)23(30)19-9-8-16-6-3-4-7-18(16)22(19)29/h3-4,6-13,21,29-30H,5,14-15H2,1-2H3/b23-20-
InChIKeyODTJAXUJWPZEGQ-ATJXCDBQSA-N
XLogP3.31
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.31
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'}

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Related Compounds

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 28836481
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28836436
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634787
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98314870
(5S)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082515
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153255
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1281527
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108617532
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1162301
(5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40835274
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634720
(5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 27558996

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 42956181) is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2O)C1c1ccncc1.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is ODTJAXUJWPZEGQ-ATJXCDBQSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-27(2)14-5-15-28-21(17-10-12-26-13-11-17)20(24(31)25(28)32)23(30)19-9-8-16-6-3-4-7-18(16)22(19)29/h3-4,6-13,21,29-30H,5,14-15H2,1-2H3/b23-20-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 431.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 42956181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).