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

C23H28N3O4+ — CID 6996885

IUPAC2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1
InChIInChI=1S/C23H27N3O4/c1-15(2)30-18-9-7-16(8-10-18)21(27)19-20(17-6-5-11-24-14-17)26(13-12-25(3)4)23(29)22(19)28/h5-11,14-15,20,27H,12-13H2,1-4H3/p+1/t20-/m0/s1
InChIKeyYLEQKZAWCXXBTR-FQEVSTJZSA-O
MW410.49 g/mol
LogP1.43
Rot. Bonds7

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

2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 6996885) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID6996885
Molecular FormulaC23H28N3O4+
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1
InChIInChI=1S/C23H27N3O4/c1-15(2)30-18-9-7-16(8-10-18)21(27)19-20(17-6-5-11-24-14-17)26(13-12-25(3)4)23(29)22(19)28/h5-11,14-15,20,27H,12-13H2,1-4H3/p+1/t20-/m0/s1
InChIKeyYLEQKZAWCXXBTR-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

3-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7394417
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631453
(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 27795039
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7394420
2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7519059
2-[(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 7109818
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]-1-[(4-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592155
2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 6971940
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629753
2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 7272787
4-[hydroxy(phenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 74938513

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium (CID 6996885) is 2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1.
What is the InChIKey of 2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is YLEQKZAWCXXBTR-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H27N3O4/c1-15(2)30-18-9-7-16(8-10-18)21(27)19-20(17-6-5-11-24-14-17)26(13-12-25(3)4)23(29)22(19)28/h5-11,14-15,20,27H,12-13H2,1-4H3/p+1/t20-/m0/s1.
What are the key properties of 2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-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-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 6996885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).