(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C26H29N3O5 — CID 98189537

IUPAC(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1
InChIInChI=1S/C26H29N3O5/c1-2-16-34-20-9-7-19(8-10-20)24(30)22-23(21-6-3-4-11-27-21)29(26(32)25(22)31)13-5-12-28-14-17-33-18-15-28/h2-4,6-11,23,30H,1,5,12-18H2/b24-22+/t23-/m0/s1
InChIKeyNKLPWXFAIRTIQG-AYWGPLOBSA-N
MW463.53 g/mol
LogP2.79
Rot. Bonds9

About (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 98189537) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID98189537
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1
InChIInChI=1S/C26H29N3O5/c1-2-16-34-20-9-7-19(8-10-20)24(30)22-23(21-6-3-4-11-27-21)29(26(32)25(22)31)13-5-12-28-14-17-33-18-15-28/h2-4,6-11,23,30H,1,5,12-18H2/b24-22+/t23-/m0/s1
InChIKeyNKLPWXFAIRTIQG-AYWGPLOBSA-N
XLogP2.79
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.79
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': 'isolated_alkene', '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
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 661845
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190297
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767752
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40977849
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3628097
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 6078313
4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4514056
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40846324
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811844
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 40846513
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98189579

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 98189537) is (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is NKLPWXFAIRTIQG-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-2-16-34-20-9-7-19(8-10-20)24(30)22-23(21-6-3-4-11-27-21)29(26(32)25(22)31)13-5-12-28-14-17-33-18-15-28/h2-4,6-11,23,30H,1,5,12-18H2/b24-22+/t23-/m0/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 463.53 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98189537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).