(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C19H18N2O5 — CID 1130668

IUPAC(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)ccc1O
InChIInChI=1S/C19H18N2O5/c1-11(22)16-17(13-5-6-14(23)15(8-13)26-2)21(19(25)18(16)24)10-12-4-3-7-20-9-12/h3-9,17,23-24H,10H2,1-2H3/t17-/m0/s1
InChIKeyWKOXXIPBHZBCKM-KRWDZBQOSA-N
MW354.36 g/mol
LogP2.28
Rot. Bonds5

About (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 1130668) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID1130668
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)ccc1O
InChIInChI=1S/C19H18N2O5/c1-11(22)16-17(13-5-6-14(23)15(8-13)26-2)21(19(25)18(16)24)10-12-4-3-7-20-9-12/h3-9,17,23-24H,10H2,1-2H3/t17-/m0/s1
InChIKeyWKOXXIPBHZBCKM-KRWDZBQOSA-N
XLogP2.28
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6190116
3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 3141387
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702516
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702520
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1279513
(2R)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130667
3-acetyl-1-benzyl-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3151830
3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3141383
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 2919516

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 1130668) is (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)ccc1O.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is WKOXXIPBHZBCKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-11(22)16-17(13-5-6-14(23)15(8-13)26-2)21(19(25)18(16)24)10-12-4-3-7-20-9-12/h3-9,17,23-24H,10H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 354.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1130668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).