2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium

C23H28N3O4+ — CID 7272787

IUPAC2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c1
InChIInChI=1S/C23H27N3O4/c1-4-13-30-18-9-5-7-16(14-18)21(27)19-20(17-8-6-10-24-15-17)26(12-11-25(2)3)23(29)22(19)28/h5-10,14-15,20,27H,4,11-13H2,1-3H3/p+1/t20-/m0/s1
InChIKeySOXGFONTTZDEOJ-FQEVSTJZSA-O
MW410.49 g/mol
LogP1.44
Rot. Bonds8

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

2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 7272787) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID7272787
Molecular FormulaC23H28N3O4+
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c1
InChIInChI=1S/C23H27N3O4/c1-4-13-30-18-9-5-7-16(14-18)21(27)19-20(17-8-6-10-24-15-17)26(12-11-25(2)3)23(29)22(19)28/h5-10,14-15,20,27H,4,11-13H2,1-3H3/p+1/t20-/m0/s1
InChIKeySOXGFONTTZDEOJ-FQEVSTJZSA-O
XLogP1.44
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.44
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

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272792
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4633451
3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 6964370
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272731
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664456
(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6301615
propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724134
2-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7023450
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7081829
2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996885
propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724047
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664490

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium (CID 7272787) is 2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c1.
What is the InChIKey of 2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is SOXGFONTTZDEOJ-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H27N3O4/c1-4-13-30-18-9-5-7-16(14-18)21(27)19-20(17-8-6-10-24-15-17)26(12-11-25(2)3)23(29)22(19)28/h5-10,14-15,20,27H,4,11-13H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of 2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 410.49 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7272787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).