(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione

C24H29N3O4+2 — CID 7349304

IUPAC(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+]3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H27N3O4/c1-31-19-9-7-18(8-10-19)22(28)20-21(17-5-3-2-4-6-17)27(24(30)23(20)29)16-15-26-13-11-25-12-14-26/h2-10,21,25,28H,11-16H2,1H3/p+2/t21-/m1/s1
InChIKeyFMKJZDGSFDEOEF-OAQYLSRUSA-P
MW423.51 g/mol
LogP-0.42
Rot. Bonds6

About (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 7349304) has the molecular formula C24H29N3O4+2 and a molecular weight of 423.51 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID7349304
Molecular FormulaC24H29N3O4+2
Molecular Weight423.51 g/mol
Exact Mass423.21
IUPAC Name(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+]3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H27N3O4/c1-31-19-9-7-18(8-10-19)22(28)20-21(17-5-3-2-4-6-17)27(24(30)23(20)29)16-15-26-13-11-25-12-14-26/h2-10,21,25,28H,11-16H2,1H3/p+2/t21-/m1/s1
InChIKeyFMKJZDGSFDEOEF-OAQYLSRUSA-P
XLogP-0.42
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 6243946
3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium
CID 7307591
(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 90485797
(4E)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 57398000
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 1283649
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612856
(5S)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 92823341
(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 95166833
6-[(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoate
CID 7410020
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3404594
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108599246
1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5178963

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione (CID 7349304) is (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+]3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is FMKJZDGSFDEOEF-OAQYLSRUSA-P. The full InChI is InChI=1S/C24H27N3O4/c1-31-19-9-7-18(8-10-19)22(28)20-21(17-5-3-2-4-6-17)27(24(30)23(20)29)16-15-26-13-11-25-12-14-26/h2-10,21,25,28H,11-16H2,1H3/p+2/t21-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 423.51 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7349304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).