(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

C23H28N4O3 — CID 110277434

IUPAC(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2ccccn2)c1C
InChIInChI=1S/C23H28N4O3/c1-14-15(2)25-16(3)18(14)21(28)19-20(17-8-4-5-9-24-17)27(23(30)22(19)29)13-12-26-10-6-7-11-26/h4-5,8-9,20,25,28H,6-7,10-13H2,1-3H3/b21-19+
InChIKeySECWEJQHKZZWCQ-XUTLUUPISA-N
MW408.50 g/mol
LogP2.85
Rot. Bonds5

About (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277434) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277434
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2ccccn2)c1C
InChIInChI=1S/C23H28N4O3/c1-14-15(2)25-16(3)18(14)21(28)19-20(17-8-4-5-9-24-17)27(23(30)22(19)29)13-12-26-10-6-7-11-26/h4-5,8-9,20,25,28H,6-7,10-13H2,1-3H3/b21-19+
InChIKeySECWEJQHKZZWCQ-XUTLUUPISA-N
XLogP2.85
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 110277474
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 110277457
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 110276716
(4E,5S)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98354299
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-phenyl-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277117
3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 75792677
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 40846513
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98189545
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627889
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 18828499
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 1290273
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277120

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277434) is (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is Cc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2ccccn2)c1C.
What is the InChIKey of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is SECWEJQHKZZWCQ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H28N4O3/c1-14-15(2)25-16(3)18(14)21(28)19-20(17-8-4-5-9-24-17)27(23(30)22(19)29)13-12-26-10-6-7-11-26/h4-5,8-9,20,25,28H,6-7,10-13H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 408.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).