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

C20H25N3O4 — CID 71285983

IUPAC6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CCC(C)(CN)C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C20H25N3O4/c1-3-14-16(22-18(25)15(17(14)24)19(26)27)12-4-6-13(7-5-12)23-9-8-20(2,10-21)11-23/h4-7H,3,8-11,21H2,1-2H3,(H,26,27)(H2,22,24,25)
InChIKeyZAQGTCIVGDMKLS-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.18
Rot. Bonds5

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

6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71285983) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71285983
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CCC(C)(CN)C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C20H25N3O4/c1-3-14-16(22-18(25)15(17(14)24)19(26)27)12-4-6-13(7-5-12)23-9-8-20(2,10-21)11-23/h4-7H,3,8-11,21H2,1-2H3,(H,26,27)(H2,22,24,25)
InChIKeyZAQGTCIVGDMKLS-UHFFFAOYSA-N
XLogP2.18
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 71285983) is 6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc(N3CCC(C)(CN)C3)cc2)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is ZAQGTCIVGDMKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-14-16(22-18(25)15(17(14)24)19(26)27)12-4-6-13(7-5-12)23-9-8-20(2,10-21)11-23/h4-7H,3,8-11,21H2,1-2H3,(H,26,27)(H2,22,24,25).
What are the key properties of 6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71285983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).