3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium

C23H24N3O4+ — CID 6996507

IUPAC3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1
InChIInChI=1S/C23H23N3O4/c1-25(2)11-6-12-26-20(16-8-5-10-24-14-16)19(22(28)23(26)29)21(27)18-13-15-7-3-4-9-17(15)30-18/h3-5,7-10,13-14,20,28H,6,11-12H2,1-2H3/p+1/t20-/m0/s1
InChIKeyMYWXXENQVMWZFE-FQEVSTJZSA-O
MW406.46 g/mol
LogP1.94
Rot. Bonds7

About 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium

3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 6996507) has the molecular formula C23H24N3O4+ and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID6996507
Molecular FormulaC23H24N3O4+
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1
InChIInChI=1S/C23H23N3O4/c1-25(2)11-6-12-26-20(16-8-5-10-24-14-16)19(22(28)23(26)29)21(27)18-13-15-7-3-4-9-17(15)30-18/h3-5,7-10,13-14,20,28H,6,11-12H2,1-2H3/p+1/t20-/m0/s1
InChIKeyMYWXXENQVMWZFE-FQEVSTJZSA-O
XLogP1.94
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 5156087
3-[(2R)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6971479
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 3270102
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635019
(2S)-3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 1305469
2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7008919
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108692672
2-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 7447973
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 661074
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631712
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-pentyl-2H-pyrrol-5-one
CID 108648601
3-(1-benzofuran-2-carbonyl)-1-(4-chloro-2-methylphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591875

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 6996507) is 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium is C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1.
What is the InChIKey of 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is MYWXXENQVMWZFE-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H23N3O4/c1-25(2)11-6-12-26-20(16-8-5-10-24-14-16)19(22(28)23(26)29)21(27)18-13-15-7-3-4-9-17(15)30-18/h3-5,7-10,13-14,20,28H,6,11-12H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 406.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 6996507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).