4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

C24H28N2O6 — CID 108702520

IUPAC4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C24H28N2O6/c1-14(2)9-17(27)20-21(16-10-18(30-3)23(32-5)19(11-16)31-4)26(24(29)22(20)28)13-15-7-6-8-25-12-15/h6-8,10-12,14,21,28H,9,13H2,1-5H3
InChIKeyWDMPUQFQBYOWOE-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.62
Rot. Bonds9

About 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108702520) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
PubChem CID108702520
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C24H28N2O6/c1-14(2)9-17(27)20-21(16-10-18(30-3)23(32-5)19(11-16)31-4)26(24(29)22(20)28)13-15-7-6-8-25-12-15/h6-8,10-12,14,21,28H,9,13H2,1-5H3
InChIKeyWDMPUQFQBYOWOE-UHFFFAOYSA-N
XLogP3.62
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702516
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108578233
4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108576626
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108630940
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702453
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 2919516
4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712346
4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 6190119
(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130668
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]methyl]benzoate
CID 108692612
1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 4278622
4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702279

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 108702520) is 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is WDMPUQFQBYOWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-14(2)9-17(27)20-21(16-10-18(30-3)23(32-5)19(11-16)31-4)26(24(29)22(20)28)13-15-7-6-8-25-12-15/h6-8,10-12,14,21,28H,9,13H2,1-5H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 440.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108702520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).