2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C20H15N3O8 — CID 169406863

IUPAC2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOC(=O)c1ccnc(Oc2ccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2)c1
InChIInChI=1S/C20H15N3O8/c1-30-20(29)10-6-7-22-12(8-10)31-11-4-2-9(3-5-11)13-14(18(25)26)16(21)23-17(24)15(13)19(27)28/h2-8H,1H3,(H,25,26)(H,27,28)(H3,21,23,24)
InChIKeyJLDHWWVHEONZHO-UHFFFAOYSA-N
MW425.35 g/mol
LogP1.99
Rot. Bonds6

About 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406863) has the molecular formula C20H15N3O8 and a molecular weight of 425.35 g/mol. Its IUPAC name is 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406863
Molecular FormulaC20H15N3O8
Molecular Weight425.35 g/mol
Exact Mass425.09
IUPAC Name2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOC(=O)c1ccnc(Oc2ccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2)c1
InChIInChI=1S/C20H15N3O8/c1-30-20(29)10-6-7-22-12(8-10)31-11-4-2-9(3-5-11)13-14(18(25)26)16(21)23-17(24)15(13)19(27)28/h2-8H,1H3,(H,25,26)(H,27,28)(H3,21,23,24)
InChIKeyJLDHWWVHEONZHO-UHFFFAOYSA-N
XLogP1.99
TPSA181.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406863) is 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COC(=O)c1ccnc(Oc2ccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2)c1.
What is the InChIKey of 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is JLDHWWVHEONZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O8/c1-30-20(29)10-6-7-22-12(8-10)31-11-4-2-9(3-5-11)13-14(18(25)26)16(21)23-17(24)15(13)19(27)28/h2-8H,1H3,(H,25,26)(H,27,28)(H3,21,23,24).
What are the key properties of 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 425.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(4-methoxycarbonyl-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).