(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C27H33N2O4+ — CID 6971518

IUPAC(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C27H32N2O4/c1-19(2)20-9-11-21(12-10-20)24-23(25(30)22-7-4-3-5-8-22)26(31)27(32)29(24)14-6-13-28-15-17-33-18-16-28/h3-5,7-12,19,24,30H,6,13-18H2,1-2H3/p+1/t24-/m0/s1
InChIKeyVGNYXMPIMQNEPA-DEOSSOPVSA-O
MW449.57 g/mol
LogP2.54
Rot. Bonds7

About (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 6971518) has the molecular formula C27H33N2O4+ and a molecular weight of 449.57 g/mol. Its IUPAC name is (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID6971518
Molecular FormulaC27H33N2O4+
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Name(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C27H32N2O4/c1-19(2)20-9-11-21(12-10-20)24-23(25(30)22-7-4-3-5-8-22)26(31)27(32)29(24)14-6-13-28-15-17-33-18-16-28/h3-5,7-12,19,24,30H,6,13-18H2,1-2H3/p+1/t24-/m0/s1
InChIKeyVGNYXMPIMQNEPA-DEOSSOPVSA-O
XLogP2.54
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6988231
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756148
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988668
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988667
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5441441
(4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98366980
4-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 1122775
4-[(4E,5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 5443445
(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 7012292
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7182517
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1315430
(5R)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6996380

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 6971518) is (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)c1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is VGNYXMPIMQNEPA-DEOSSOPVSA-O. The full InChI is InChI=1S/C27H32N2O4/c1-19(2)20-9-11-21(12-10-20)24-23(25(30)22-7-4-3-5-8-22)26(31)27(32)29(24)14-6-13-28-15-17-33-18-16-28/h3-5,7-12,19,24,30H,6,13-18H2,1-2H3/p+1/t24-/m0/s1.
What are the key properties of (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 449.57 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6971518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).