2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C18H18N2O7 — CID 169406547

IUPAC2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESC=C(C)COc1c(OC)cccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C18H18N2O7/c1-8(2)7-27-14-9(5-4-6-10(14)26-3)11-12(17(22)23)15(19)20-16(21)13(11)18(24)25/h4-6H,1,7H2,2-3H3,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyWHRZALYPOUYZRS-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.98
Rot. Bonds7

About 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406547) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406547
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESC=C(C)COc1c(OC)cccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C18H18N2O7/c1-8(2)7-27-14-9(5-4-6-10(14)26-3)11-12(17(22)23)15(19)20-16(21)13(11)18(24)25/h4-6H,1,7H2,2-3H3,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyWHRZALYPOUYZRS-UHFFFAOYSA-N
XLogP1.98
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-methoxy-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405460
2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406554
2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406948
2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406712
2-amino-4-(3-ethoxy-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405078
2-amino-4-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407104
2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406508
2-amino-4-[3-(2-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405873
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
2-amino-4-[2-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406692
2-amino-4-[4-(carboxymethyl)-2-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407730
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406547) is 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is C=C(C)COc1c(OC)cccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is WHRZALYPOUYZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-8(2)7-27-14-9(5-4-6-10(14)26-3)11-12(17(22)23)15(19)20-16(21)13(11)18(24)25/h4-6H,1,7H2,2-3H3,(H,22,23)(H,24,25)(H3,19,20,21).
What are the key properties of 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).