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3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one

C17H22N2O5 — CID 2881831

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C17H22N2O5/c1-10(20)14-15(11-5-6-12(21)13(9-11)24-4)19(8-7-18(2)3)17(23)16(14)22/h5-6,9,15,21-22H,7-8H2,1-4H3
InChIKeySGOAHANFJXQBPY-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.25
Rot. Bonds6

About 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one

3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 2881831) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID2881831
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C17H22N2O5/c1-10(20)14-15(11-5-6-12(21)13(9-11)24-4)19(8-7-18(2)3)17(23)16(14)22/h5-6,9,15,21-22H,7-8H2,1-4H3
InChIKeySGOAHANFJXQBPY-UHFFFAOYSA-N
XLogP1.25
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (CID 2881831) is 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O.
What is the InChIKey of 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is SGOAHANFJXQBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(20)14-15(11-5-6-12(21)13(9-11)24-4)19(8-7-18(2)3)17(23)16(14)22/h5-6,9,15,21-22H,7-8H2,1-4H3.
What are the key properties of 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 334.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2881831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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