2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid

C21H25N3O6 — CID 169406143

IUPAC2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1CN1CCCC1
InChIInChI=1S/C21H25N3O6/c1-2-9-30-14-6-5-12(10-13(14)11-24-7-3-4-8-24)15-16(20(26)27)18(22)23-19(25)17(15)21(28)29/h5-6,10H,2-4,7-9,11H2,1H3,(H,26,27)(H,28,29)(H3,22,23,25)
InChIKeyQTLCMNKMJBRZMR-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.41
Rot. Bonds8

About 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid

2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406143) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406143
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1CN1CCCC1
InChIInChI=1S/C21H25N3O6/c1-2-9-30-14-6-5-12(10-13(14)11-24-7-3-4-8-24)15-16(20(26)27)18(22)23-19(25)17(15)21(28)29/h5-6,10H,2-4,7-9,11H2,1H3,(H,26,27)(H,28,29)(H3,22,23,25)
InChIKeyQTLCMNKMJBRZMR-UHFFFAOYSA-N
XLogP2.41
TPSA145.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid (CID 169406143) is 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid is CCCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1CN1CCCC1.
What is the InChIKey of 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is QTLCMNKMJBRZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-2-9-30-14-6-5-12(10-13(14)11-24-7-3-4-8-24)15-16(20(26)27)18(22)23-19(25)17(15)21(28)29/h5-6,10H,2-4,7-9,11H2,1H3,(H,26,27)(H,28,29)(H3,22,23,25).
What are the key properties of 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 415.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).