(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C29H30N2O6 — CID 108696240

IUPAC(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCN(Cc4ccccc4)CC3)C2c2ccco2)cc1OC
InChIInChI=1S/C29H30N2O6/c1-35-22-11-10-20(17-24(22)36-2)27(32)25-26(23-9-6-16-37-23)31(29(34)28(25)33)21-12-14-30(15-13-21)18-19-7-4-3-5-8-19/h3-11,16-17,21,26,32H,12-15,18H2,1-2H3/b27-25-
InChIKeyXKUMSLXGPVZKLD-RFBIWTDZSA-N
MW502.57 g/mol
LogP4.38
Rot. Bonds7

About (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108696240) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108696240
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCN(Cc4ccccc4)CC3)C2c2ccco2)cc1OC
InChIInChI=1S/C29H30N2O6/c1-35-22-11-10-20(17-24(22)36-2)27(32)25-26(23-9-6-16-37-23)31(29(34)28(25)33)21-12-14-30(15-13-21)18-19-7-4-3-5-8-19/h3-11,16-17,21,26,32H,12-15,18H2,1-2H3/b27-25-
InChIKeyXKUMSLXGPVZKLD-RFBIWTDZSA-N
XLogP4.38
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108696260
(4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108696233
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657019
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657011
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655998
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1236741
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656408
(4Z)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657025
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657023
1-(1-benzylpiperidin-4-yl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108696290
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108657209
(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656005

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108696240) is (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCN(Cc4ccccc4)CC3)C2c2ccco2)cc1OC.
What is the InChIKey of (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is XKUMSLXGPVZKLD-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-35-22-11-10-20(17-24(22)36-2)27(32)25-26(23-9-6-16-37-23)31(29(34)28(25)33)21-12-14-30(15-13-21)18-19-7-4-3-5-8-19/h3-11,16-17,21,26,32H,12-15,18H2,1-2H3/b27-25-.
What are the key properties of (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 502.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).