6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane

C28H42N2O2 — CID 144895352

IUPAC6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane
SMILESCC.CCCCC1CN(c2ccc(-c3[nH]c(=O)c(C(=O)CC)c(C)c3CC)cc2)CC1C
InChIInChI=1S/C26H36N2O2.C2H6/c1-6-9-10-20-16-28(15-17(20)4)21-13-11-19(12-14-21)25-22(7-2)18(5)24(23(29)8-3)26(30)27-25;1-2/h11-14,17,20H,6-10,15-16H2,1-5H3,(H,27,30);1-2H3
InChIKeyMUGHLHLGBMOGCC-UHFFFAOYSA-N
MW438.66 g/mol
LogP6.79
Rot. Bonds8

About 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane

6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane (PubChem CID 144895352) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane.

Molecular Properties

Compound Name6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane
PubChem CID144895352
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane
SMILESCC.CCCCC1CN(c2ccc(-c3[nH]c(=O)c(C(=O)CC)c(C)c3CC)cc2)CC1C
InChIInChI=1S/C26H36N2O2.C2H6/c1-6-9-10-20-16-28(15-17(20)4)21-13-11-19(12-14-21)25-22(7-2)18(5)24(23(29)8-3)26(30)27-25;1-2/h11-14,17,20H,6-10,15-16H2,1-5H3,(H,27,30);1-2H3
InChIKeyMUGHLHLGBMOGCC-UHFFFAOYSA-N
XLogP6.79
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281915
6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 123664857
6-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
CID 71285393
6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71284663
ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane
CID 144895347
6-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71292537
tert-butyl 4-[4-[3-ethyl-5-[5-ethyl-2-oxo-6-(4-piperazin-1-ylphenyl)-1H-pyridine-3-carbonyl]oxycarbonyl-4-hydroxy-6-oxo-1H-pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 118949178
6-[4-(diethylamino)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281794
6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 144545504
6-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-7-ethyl-1-methyl-2,5-dihydropyrazolo[4,3-c]pyridine-3,4-dione
CID 118287893
6-(2-amino-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
CID 71284408
6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 71284935

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane?
The IUPAC name of 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane (CID 144895352) is 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane.
What is the SMILES notation for 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane?
The canonical SMILES for 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane is CC.CCCCC1CN(c2ccc(-c3[nH]c(=O)c(C(=O)CC)c(C)c3CC)cc2)CC1C.
What is the InChIKey of 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane?
The InChIKey is MUGHLHLGBMOGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2.C2H6/c1-6-9-10-20-16-28(15-17(20)4)21-13-11-19(12-14-21)25-22(7-2)18(5)24(23(29)8-3)26(30)27-25;1-2/h11-14,17,20H,6-10,15-16H2,1-5H3,(H,27,30);1-2H3.
What are the key properties of 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane?
6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane has a molecular weight of 438.66 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-butyl-4-methylpyrrolidin-1-yl)phenyl]-5-ethyl-4-methyl-3-propanoyl-1H-pyridin-2-one;ethane is sourced from PubChem (CID 144895352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).