1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one

C21H20N2O5 — CID 108593206

IUPAC1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccncc1
InChIInChI=1S/C21H20N2O5/c1-12(2)9-15(24)18-19(13-5-7-22-8-6-13)23(21(26)20(18)25)14-3-4-16-17(10-14)28-11-27-16/h3-8,10,12,19,25H,9,11H2,1-2H3
InChIKeyPMTOFCUUGQVBDW-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.33
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one (PubChem CID 108593206) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
PubChem CID108593206
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccncc1
InChIInChI=1S/C21H20N2O5/c1-12(2)9-15(24)18-19(13-5-7-22-8-6-13)23(21(26)20(18)25)14-3-4-16-17(10-14)28-11-27-16/h3-8,10,12,19,25H,9,11H2,1-2H3
InChIKeyPMTOFCUUGQVBDW-UHFFFAOYSA-N
XLogP3.33
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108653344
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108584077
1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108717690
1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108669075
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108609255
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108675767
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717521
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593162
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593188
1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634744
1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108678980

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one (CID 108593206) is 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccncc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
The InChIKey is PMTOFCUUGQVBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12(2)9-15(24)18-19(13-5-7-22-8-6-13)23(21(26)20(18)25)14-3-4-16-17(10-14)28-11-27-16/h3-8,10,12,19,25H,9,11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one has a molecular weight of 380.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108593206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).