(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C28H34N2O6S — CID 6222669

IUPAC(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C28H34N2O6S/c1-19(2)20-7-9-21(10-8-20)25-24(27(32)28(33)30(25)17-18-36-3)26(31)22-11-13-23(14-12-22)37(34,35)29-15-5-4-6-16-29/h7-14,19,25,31H,4-6,15-18H2,1-3H3/b26-24-
InChIKeyQLQRAUVFFJOXAK-LCUIJRPUSA-N
MW526.66 g/mol
LogP4.05
Rot. Bonds8

About (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 6222669) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID6222669
Molecular FormulaC28H34N2O6S
Molecular Weight526.66 g/mol
Exact Mass526.21
IUPAC Name(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C28H34N2O6S/c1-19(2)20-7-9-21(10-8-20)25-24(27(32)28(33)30(25)17-18-36-3)26(31)22-11-13-23(14-12-22)37(34,35)29-15-5-4-6-16-29/h7-14,19,25,31H,4-6,15-18H2,1-3H3/b26-24-
InChIKeyQLQRAUVFFJOXAK-LCUIJRPUSA-N
XLogP4.05
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40969515
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41034869
(4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98327255
(5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41069967
(4E,5R)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98327253
(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98326159
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98377561
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 7232781
(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41010762
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41060186
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643654
(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 93472908

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 6222669) is (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is QLQRAUVFFJOXAK-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H34N2O6S/c1-19(2)20-7-9-21(10-8-20)25-24(27(32)28(33)30(25)17-18-36-3)26(31)22-11-13-23(14-12-22)37(34,35)29-15-5-4-6-16-29/h7-14,19,25,31H,4-6,15-18H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 526.66 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6222669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).