(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione

C26H34N4O5 — CID 110277147

IUPAC(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(C2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCCCC2)c1
InChIInChI=1S/C26H34N4O5/c1-16-21(17(2)28(3)27-16)24(31)22-23(19-15-18(34-4)9-10-20(19)35-5)30(26(33)25(22)32)14-13-29-11-7-6-8-12-29/h9-10,15,23,31H,6-8,11-14H2,1-5H3/b24-22+
InChIKeyJAWZUFSFTXIGTF-ZNTNEXAZSA-N
MW482.58 g/mol
LogP2.96
Rot. Bonds7

About (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277147) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277147
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(C2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCCCC2)c1
InChIInChI=1S/C26H34N4O5/c1-16-21(17(2)28(3)27-16)24(31)22-23(19-15-18(34-4)9-10-20(19)35-5)30(26(33)25(22)32)14-13-29-11-7-6-8-12-29/h9-10,15,23,31H,6-8,11-14H2,1-5H3/b24-22+
InChIKeyJAWZUFSFTXIGTF-ZNTNEXAZSA-N
XLogP2.96
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277299
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-phenyl-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277117
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277261
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277104
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277120
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447991
(4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277152
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 110276831
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1168276
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3716507
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28630245
5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2927340

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277147) is (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione is COc1ccc(OC)c(C2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCCCC2)c1.
What is the InChIKey of (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is JAWZUFSFTXIGTF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-16-21(17(2)28(3)27-16)24(31)22-23(19-15-18(34-4)9-10-20(19)35-5)30(26(33)25(22)32)14-13-29-11-7-6-8-12-29/h9-10,15,23,31H,6-8,11-14H2,1-5H3/b24-22+.
What are the key properties of (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 482.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).