3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C21H22N2O3 — CID 3141397

IUPAC3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-13(2)16-6-8-17(9-7-16)19-18(14(3)24)20(25)21(26)23(19)12-15-5-4-10-22-11-15/h4-11,13,19,25H,12H2,1-3H3
InChIKeyRKHGFHLAYLUXLD-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.69
Rot. Bonds5

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

3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 3141397) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID3141397
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-13(2)16-6-8-17(9-7-16)19-18(14(3)24)20(25)21(26)23(19)12-15-5-4-10-22-11-15/h4-11,13,19,25H,12H2,1-3H3
InChIKeyRKHGFHLAYLUXLD-UHFFFAOYSA-N
XLogP3.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 3141397) is 3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of 3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is RKHGFHLAYLUXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(2)16-6-8-17(9-7-16)19-18(14(3)24)20(25)21(26)23(19)12-15-5-4-10-22-11-15/h4-11,13,19,25H,12H2,1-3H3.
What are the key properties of 3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 350.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3141397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).