(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H31N3O5 — CID 6089906

IUPAC(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccnc2)cc1
InChIInChI=1S/C26H31N3O5/c1-2-15-34-21-8-6-19(7-9-21)24(30)22-23(20-5-3-10-27-18-20)29(26(32)25(22)31)12-4-11-28-13-16-33-17-14-28/h3,5-10,18,23,30H,2,4,11-17H2,1H3/b24-22-
InChIKeyNEBMSUDMVCAUEG-GYHWCHFESA-N
MW465.55 g/mol
LogP3.01
Rot. Bonds9

About (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 6089906) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID6089906
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccnc2)cc1
InChIInChI=1S/C26H31N3O5/c1-2-15-34-21-8-6-19(7-9-21)24(30)22-23(20-5-3-10-27-18-20)29(26(32)25(22)31)12-4-11-28-13-16-33-17-14-28/h3,5-10,18,23,30H,2,4,11-17H2,1H3/b24-22-
InChIKeyNEBMSUDMVCAUEG-GYHWCHFESA-N
XLogP3.01
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
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'}

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Related Compounds

(4E,5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98380789
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6494176
(4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98381954
4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3402132
5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5185743
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98344058
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 2908756
(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98344056
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1496410
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3345307
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375449
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799107

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 6089906) is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccnc2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is NEBMSUDMVCAUEG-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31N3O5/c1-2-15-34-21-8-6-19(7-9-21)24(30)22-23(20-5-3-10-27-18-20)29(26(32)25(22)31)12-4-11-28-13-16-33-17-14-28/h3,5-10,18,23,30H,2,4,11-17H2,1H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 465.55 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6089906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).