(5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C26H22N2O4 — CID 41012208

IUPAC(5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1
InChIInChI=1S/C26H22N2O4/c1-16-13-20-14-19(7-8-21(20)32-16)24(29)22-23(18-9-11-27-12-10-18)28(26(31)25(22)30)15-17-5-3-2-4-6-17/h2-12,14,16,23,29H,13,15H2,1H3/t16-,23+/m1/s1
InChIKeyYNSGBVVNGOBZJT-MWTRTKDXSA-N
MW426.47 g/mol
LogP4.03
Rot. Bonds4

About (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 41012208) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID41012208
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name(5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1
InChIInChI=1S/C26H22N2O4/c1-16-13-20-14-19(7-8-21(20)32-16)24(29)22-23(18-9-11-27-12-10-18)28(26(31)25(22)30)15-17-5-3-2-4-6-17/h2-12,14,16,23,29H,13,15H2,1H3/t16-,23+/m1/s1
InChIKeyYNSGBVVNGOBZJT-MWTRTKDXSA-N
XLogP4.03
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
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'}

Analyze (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione with MolForge

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Related Compounds

(4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98337826
(5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 26821574
(4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98353539
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4511579
(4Z)-1-benzyl-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 51047978
(5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 41060077
(5R)-1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 41012204
methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98377949
(5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 41040268
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108691098
1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4512606
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6230352

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 41012208) is (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1.
What is the InChIKey of (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is YNSGBVVNGOBZJT-MWTRTKDXSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-16-13-20-14-19(7-8-21(20)32-16)24(29)22-23(18-9-11-27-12-10-18)28(26(31)25(22)30)15-17-5-3-2-4-6-17/h2-12,14,16,23,29H,13,15H2,1H3/t16-,23+/m1/s1.
What are the key properties of (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 426.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 41012208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).