5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid

C20H25N3O4 — CID 71281945

IUPAC5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CCC(CNC)C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C20H25N3O4/c1-3-15-17(22-19(25)16(18(15)24)20(26)27)13-4-6-14(7-5-13)23-9-8-12(11-23)10-21-2/h4-7,12,21H,3,8-11H2,1-2H3,(H,26,27)(H2,22,24,25)
InChIKeyKRDBDWRFPGBUBT-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.05
Rot. Bonds6

About 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid

5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71281945) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71281945
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CCC(CNC)C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C20H25N3O4/c1-3-15-17(22-19(25)16(18(15)24)20(26)27)13-4-6-14(7-5-13)23-9-8-12(11-23)10-21-2/h4-7,12,21H,3,8-11H2,1-2H3,(H,26,27)(H2,22,24,25)
InChIKeyKRDBDWRFPGBUBT-UHFFFAOYSA-N
XLogP2.05
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 71281945) is 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc(N3CCC(CNC)C3)cc2)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is KRDBDWRFPGBUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-15-17(22-19(25)16(18(15)24)20(26)27)13-4-6-14(7-5-13)23-9-8-12(11-23)10-21-2/h4-7,12,21H,3,8-11H2,1-2H3,(H,26,27)(H2,22,24,25).
What are the key properties of 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71281945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).