(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C26H30N2O7S — CID 40969515

IUPAC(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C26H30N2O7S/c1-35-17-5-16-28-23(18-6-10-20(29)11-7-18)22(25(31)26(28)32)24(30)19-8-12-21(13-9-19)36(33,34)27-14-3-2-4-15-27/h6-13,23,29-30H,2-5,14-17H2,1H3/t23-/m1/s1
InChIKeyWXIVTNXKKPPEMS-HSZRJFAPSA-N
MW514.60 g/mol
LogP3.03
Rot. Bonds8

About (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 40969515) has the molecular formula C26H30N2O7S and a molecular weight of 514.60 g/mol. Its IUPAC name is (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID40969515
Molecular FormulaC26H30N2O7S
Molecular Weight514.60 g/mol
Exact Mass514.18
IUPAC Name(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C26H30N2O7S/c1-35-17-5-16-28-23(18-6-10-20(29)11-7-18)22(25(31)26(28)32)24(30)19-8-12-21(13-9-19)36(33,34)27-14-3-2-4-15-27/h6-13,23,29-30H,2-5,14-17H2,1H3/t23-/m1/s1
InChIKeyWXIVTNXKKPPEMS-HSZRJFAPSA-N
XLogP3.03
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-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
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3254417
(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 93472908
(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6222669
4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 4316040
(4E)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 6067165
(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-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98381071
N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 41029982

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 40969515) is (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)cc1.
What is the InChIKey of (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is WXIVTNXKKPPEMS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N2O7S/c1-35-17-5-16-28-23(18-6-10-20(29)11-7-18)22(25(31)26(28)32)24(30)19-8-12-21(13-9-19)36(33,34)27-14-3-2-4-15-27/h6-13,23,29-30H,2-5,14-17H2,1H3/t23-/m1/s1.
What are the key properties of (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 514.60 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40969515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).