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

C24H30N4O3 — CID 110277474

IUPAC(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCCCC3)C2c2ccncc2)c1C
InChIInChI=1S/C24H30N4O3/c1-15-16(2)26-17(3)19(15)22(29)20-21(18-7-9-25-10-8-18)28(24(31)23(20)30)14-13-27-11-5-4-6-12-27/h7-10,21,26,29H,4-6,11-14H2,1-3H3/b22-20+
InChIKeyIIJXYVHLUHVMHX-LSDHQDQOSA-N
MW422.53 g/mol
LogP3.24
Rot. Bonds5

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

(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 110277474) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID110277474
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCCCC3)C2c2ccncc2)c1C
InChIInChI=1S/C24H30N4O3/c1-15-16(2)26-17(3)19(15)22(29)20-21(18-7-9-25-10-8-18)28(24(31)23(20)30)14-13-27-11-5-4-6-12-27/h7-10,21,26,29H,4-6,11-14H2,1-3H3/b22-20+
InChIKeyIIJXYVHLUHVMHX-LSDHQDQOSA-N
XLogP3.24
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.24
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-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 110276716
(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
(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-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-phenyl-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277117
(4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98358970
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277120
methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837919
methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98321624
methyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3383440
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1341719
(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277196
methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3930900

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCCCC3)C2c2ccncc2)c1C.
What is the InChIKey of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is IIJXYVHLUHVMHX-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-15-16(2)26-17(3)19(15)22(29)20-21(18-7-9-25-10-8-18)28(24(31)23(20)30)14-13-27-11-5-4-6-12-27/h7-10,21,26,29H,4-6,11-14H2,1-3H3/b22-20+.
What are the key properties of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 422.53 g/mol, XLogP of 3.24, 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]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 110277474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).