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

C25H29N3O5 — CID 40846513

IUPAC(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C25H29N3O5/c1-2-15-33-19-8-6-18(7-9-19)23(29)21-22(20-5-3-4-10-26-20)28(25(31)24(21)30)12-11-27-13-16-32-17-14-27/h3-10,22,29H,2,11-17H2,1H3/t22-/m1/s1
InChIKeyRAKUEHJFYGVKHY-JOCHJYFZSA-N
MW451.52 g/mol
LogP2.62
Rot. Bonds8

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

(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 40846513) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID40846513
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C25H29N3O5/c1-2-15-33-19-8-6-18(7-9-19)23(29)21-22(20-5-3-4-10-26-20)28(25(31)24(21)30)12-11-27-13-16-32-17-14-27/h3-10,22,29H,2,11-17H2,1H3/t22-/m1/s1
InChIKeyRAKUEHJFYGVKHY-JOCHJYFZSA-N
XLogP2.62
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.62
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-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98189545
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799476
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98344058
(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98344056
5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191777
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6294659
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98189537
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3813780
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40838848
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 6078313
(4E,5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98380789
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6089906

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 40846513) is (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is RAKUEHJFYGVKHY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-2-15-33-19-8-6-18(7-9-19)23(29)21-22(20-5-3-4-10-26-20)28(25(31)24(21)30)12-11-27-13-16-32-17-14-27/h3-10,22,29H,2,11-17H2,1H3/t22-/m1/s1.
What are the key properties of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 451.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 40846513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).