2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C21H25N3O6 — CID 169406549

IUPAC2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1CCCN(CCOc2ccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2)C1
InChIInChI=1S/C21H25N3O6/c1-12-3-2-8-24(11-12)9-10-30-14-6-4-13(5-7-14)15-16(20(26)27)18(22)23-19(25)17(15)21(28)29/h4-7,12H,2-3,8-11H2,1H3,(H,26,27)(H,28,29)(H3,22,23,25)
InChIKeyNYTZBCWVLTZUGI-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.13
Rot. Bonds7

About 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406549) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406549
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1CCCN(CCOc2ccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2)C1
InChIInChI=1S/C21H25N3O6/c1-12-3-2-8-24(11-12)9-10-30-14-6-4-13(5-7-14)15-16(20(26)27)18(22)23-19(25)17(15)21(28)29/h4-7,12H,2-3,8-11H2,1H3,(H,26,27)(H,28,29)(H3,22,23,25)
InChIKeyNYTZBCWVLTZUGI-UHFFFAOYSA-N
XLogP2.13
TPSA145.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169405670
2-amino-6-oxo-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169406175
4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]aniline
CID 40788770
5-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403538
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine
CID 2182296
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
2,2,2-trichloro-N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]acetamide
CID 133179595
2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169406143
4-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]morpholine
CID 77091167
1-ethyl-5-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67282721
1-methyl-4-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67281880

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406549) is 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CC1CCCN(CCOc2ccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2)C1.
What is the InChIKey of 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is NYTZBCWVLTZUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-12-3-2-8-24(11-12)9-10-30-14-6-4-13(5-7-14)15-16(20(26)27)18(22)23-19(25)17(15)21(28)29/h4-7,12H,2-3,8-11H2,1H3,(H,26,27)(H,28,29)(H3,22,23,25).
What are the key properties of 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 415.45 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).