ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane

C23H34N2O4 — CID 144895347

IUPACethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane
SMILESC.CC.CCOC(=O)c1c(O)c(C)c(-c2ccc(N3CCC(C)C3)cc2)[nH]c1=O
InChIInChI=1S/C20H24N2O4.C2H6.CH4/c1-4-26-20(25)16-18(23)13(3)17(21-19(16)24)14-5-7-15(8-6-14)22-10-9-12(2)11-22;1-2;/h5-8,12H,4,9-11H2,1-3H3,(H2,21,23,24);1-2H3;1H4
InChIKeyBAICQZZVMBLBQZ-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.74
Rot. Bonds4

About ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane

ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane (PubChem CID 144895347) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane.

Molecular Properties

Compound Nameethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane
PubChem CID144895347
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nameethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane
SMILESC.CC.CCOC(=O)c1c(O)c(C)c(-c2ccc(N3CCC(C)C3)cc2)[nH]c1=O
InChIInChI=1S/C20H24N2O4.C2H6.CH4/c1-4-26-20(25)16-18(23)13(3)17(21-19(16)24)14-5-7-15(8-6-14)22-10-9-12(2)11-22;1-2;/h5-8,12H,4,9-11H2,1-3H3,(H2,21,23,24);1-2H3;1H4
InChIKeyBAICQZZVMBLBQZ-UHFFFAOYSA-N
XLogP4.74
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane?
The IUPAC name of ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane (CID 144895347) is ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane.
What is the SMILES notation for ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane?
The canonical SMILES for ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane is C.CC.CCOC(=O)c1c(O)c(C)c(-c2ccc(N3CCC(C)C3)cc2)[nH]c1=O.
What is the InChIKey of ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane?
The InChIKey is BAICQZZVMBLBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4.C2H6.CH4/c1-4-26-20(25)16-18(23)13(3)17(21-19(16)24)14-5-7-15(8-6-14)22-10-9-12(2)11-22;1-2;/h5-8,12H,4,9-11H2,1-3H3,(H2,21,23,24);1-2H3;1H4.
What are the key properties of ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane?
ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane has a molecular weight of 402.54 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane is sourced from PubChem (CID 144895347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).