1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one

C22H27N3O4 — CID 143963013

IUPAC1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one
SMILESCOc1ncccc1C1C(CC(C)(C)O)=C(O)C(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-22(2,28)13-17-18(16-7-6-12-23-20(16)29-5)25(21(27)19(17)26)15-10-8-14(9-11-15)24(3)4/h6-12,18,26,28H,13H2,1-5H3
InChIKeyWJGRTZMFVVTHLR-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.22
Rot. Bonds6

About 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one

1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one (PubChem CID 143963013) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one
PubChem CID143963013
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one
SMILESCOc1ncccc1C1C(CC(C)(C)O)=C(O)C(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-22(2,28)13-17-18(16-7-6-12-23-20(16)29-5)25(21(27)19(17)26)15-10-8-14(9-11-15)24(3)4/h6-12,18,26,28H,13H2,1-5H3
InChIKeyWJGRTZMFVVTHLR-UHFFFAOYSA-N
XLogP3.22
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one
CID 58365481
1-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108588942
4-hydroxy-2-(2-methoxy-3-pyridinyl)-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365608
(2R)-1-(4-bromophenyl)-4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 58365530
4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-(4-thiophen-2-ylphenyl)-2H-pyrrol-5-one
CID 58365246
3-(2,2-dimethylpropanoyl)-1-[4-(furan-2-yl)phenyl]-4-hydroxy-2-[2-(2-hydroxyethoxy)-3-pyridinyl]-2H-pyrrol-5-one
CID 58366003
4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365900
1-[4-(dimethylamino)phenyl]-4-hydroxy-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108590801
4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2H-pyrrol-5-one
CID 58365292
1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108606322
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365849
2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717260

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one (CID 143963013) is 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one is COc1ncccc1C1C(CC(C)(C)O)=C(O)C(=O)N1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one?
The InChIKey is WJGRTZMFVVTHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,28)13-17-18(16-7-6-12-23-20(16)29-5)25(21(27)19(17)26)15-10-8-14(9-11-15)24(3)4/h6-12,18,26,28H,13H2,1-5H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one?
1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one has a molecular weight of 397.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-hydroxy-2-methylpropyl)-2-(2-methoxy-3-pyridinyl)-2H-pyrrol-5-one is sourced from PubChem (CID 143963013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).