3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium

C23H28N3O4+ — CID 7472714

IUPAC3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)cc1C
InChIInChI=1S/C23H27N3O4/c1-15-14-16(9-10-18(15)30-4)21(27)19-20(17-8-5-6-11-24-17)26(23(29)22(19)28)13-7-12-25(2)3/h5-6,8-11,14,20,27H,7,12-13H2,1-4H3/p+1/t20-/m0/s1
InChIKeyRKNGYYXHGCESDC-FQEVSTJZSA-O
MW410.49 g/mol
LogP1.35
Rot. Bonds7

About 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium

3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 7472714) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID7472714
Molecular FormulaC23H28N3O4+
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)cc1C
InChIInChI=1S/C23H27N3O4/c1-15-14-16(9-10-18(15)30-4)21(27)19-20(17-8-5-6-11-24-17)26(23(29)22(19)28)13-7-12-25(2)3/h5-6,8-11,14,20,27H,7,12-13H2,1-4H3/p+1/t20-/m0/s1
InChIKeyRKNGYYXHGCESDC-FQEVSTJZSA-O
XLogP1.35
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 ≤ 51.35
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

3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7082222
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628067
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627758
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628071
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590343
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 661885
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628224
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4758276
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625775
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625127
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626122

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium (CID 7472714) is 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium is COc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)cc1C.
What is the InChIKey of 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is RKNGYYXHGCESDC-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H27N3O4/c1-15-14-16(9-10-18(15)30-4)21(27)19-20(17-8-5-6-11-24-17)26(23(29)22(19)28)13-7-12-25(2)3/h5-6,8-11,14,20,27H,7,12-13H2,1-4H3/p+1/t20-/m0/s1.
What are the key properties of 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium?
3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 410.49 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7472714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).