(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione

C24H29N2O5+ — CID 6964477

IUPAC(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)c1
InChIInChI=1S/C24H28N2O5/c1-16-6-7-17(2)18(15-16)22(27)20-21(19-5-3-12-31-19)26(24(29)23(20)28)9-4-8-25-10-13-30-14-11-25/h3,5-7,12,15,21,27H,4,8-11,13-14H2,1-2H3/p+1/t21-/m0/s1
InChIKeyOSPZNMJBUHDQKX-NRFANRHFSA-O
MW425.51 g/mol
LogP1.62
Rot. Bonds6

About (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione

(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6964477) has the molecular formula C24H29N2O5+ and a molecular weight of 425.51 g/mol. Its IUPAC name is (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID6964477
Molecular FormulaC24H29N2O5+
Molecular Weight425.51 g/mol
Exact Mass425.21
IUPAC Name(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)c1
InChIInChI=1S/C24H28N2O5/c1-16-6-7-17(2)18(15-16)22(27)20-21(19-5-3-12-31-19)26(24(29)23(20)28)9-4-8-25-10-13-30-14-11-25/h3,5-7,12,15,21,27H,4,8-11,13-14H2,1-2H3/p+1/t21-/m0/s1
InChIKeyOSPZNMJBUHDQKX-NRFANRHFSA-O
XLogP1.62
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.62
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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 647021
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1082545
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4115737
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 3153256
[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4033075
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 6971418
3-[(2R)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
CID 7401083
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756185
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1155066
[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
CID 3261453
(4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655401
(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654618

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (CID 6964477) is (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)c1.
What is the InChIKey of (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is OSPZNMJBUHDQKX-NRFANRHFSA-O. The full InChI is InChI=1S/C24H28N2O5/c1-16-6-7-17(2)18(15-16)22(27)20-21(19-5-3-12-31-19)26(24(29)23(20)28)9-4-8-25-10-13-30-14-11-25/h3,5-7,12,15,21,27H,4,8-11,13-14H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 425.51 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6964477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).