(5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

C24H27FN2O4 — CID 28837780

IUPAC(5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1cc(O)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1C
InChIInChI=1S/C24H27FN2O4/c1-14-12-17(19(28)13-15(14)2)22(29)20-21(16-8-5-6-9-18(16)25)27(24(31)23(20)30)11-7-10-26(3)4/h5-6,8-9,12-13,21,28-29H,7,10-11H2,1-4H3/t21-/m1/s1
InChIKeyMKNCVAXFHORRRY-OAQYLSRUSA-N
MW426.49 g/mol
LogP3.52
Rot. Bonds6

About (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

(5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 28837780) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID28837780
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name(5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1cc(O)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1C
InChIInChI=1S/C24H27FN2O4/c1-14-12-17(19(28)13-15(14)2)22(29)20-21(16-8-5-6-9-18(16)25)27(24(31)23(20)30)11-7-10-26(3)4/h5-6,8-9,12-13,21,28-29H,7,10-11H2,1-4H3/t21-/m1/s1
InChIKeyMKNCVAXFHORRRY-OAQYLSRUSA-N
XLogP3.52
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645698
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 73264073
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645703
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40589912
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 73264011
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 5389833
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447648
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 73264076
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645760
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3131291
4-[(Z)-[1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 126956984
4-[[1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 2908456

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 28837780) is (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc(O)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1C.
What is the InChIKey of (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MKNCVAXFHORRRY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-14-12-17(19(28)13-15(14)2)22(29)20-21(16-8-5-6-9-18(16)25)27(24(31)23(20)30)11-7-10-26(3)4/h5-6,8-9,12-13,21,28-29H,7,10-11H2,1-4H3/t21-/m1/s1.
What are the key properties of (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 426.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 28837780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).