2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium

C23H28N3O4+ — CID 7109818

IUPAC2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1
InChIInChI=1S/C23H27N3O4/c1-15(2)30-17-10-8-16(9-11-17)21(27)19-20(18-7-5-6-12-24-18)26(14-13-25(3)4)23(29)22(19)28/h5-12,15,20,27H,13-14H2,1-4H3/p+1/t20-/m0/s1
InChIKeyXEQKDFYQAIDKGN-FQEVSTJZSA-O
MW410.49 g/mol
LogP1.43
Rot. Bonds7

About 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium

2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 7109818) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID7109818
Molecular FormulaC23H28N3O4+
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1
InChIInChI=1S/C23H27N3O4/c1-15(2)30-17-10-8-16(9-11-17)21(27)19-20(18-7-5-6-12-24-18)26(14-13-25(3)4)23(29)22(19)28/h5-12,15,20,27H,13-14H2,1-4H3/p+1/t20-/m0/s1
InChIKeyXEQKDFYQAIDKGN-FQEVSTJZSA-O
XLogP1.43
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.43
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

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625153
2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996885
2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7519059
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 6078313
2-[(2R)-2-(4-fluorophenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6997711
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624981
3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7082222
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625151
3-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7394417
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7307488
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5134816
3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7472714

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium (CID 7109818) is 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1.
What is the InChIKey of 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is XEQKDFYQAIDKGN-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H27N3O4/c1-15(2)30-17-10-8-16(9-11-17)21(27)19-20(18-7-5-6-12-24-18)26(14-13-25(3)4)23(29)22(19)28/h5-12,15,20,27H,13-14H2,1-4H3/p+1/t20-/m0/s1.
What are the key properties of 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 410.49 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7109818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).