2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C18H18N2O7 — CID 169406145

IUPAC2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESC=CCc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H18N2O7/c1-4-5-8-6-9(7-10(26-2)14(8)27-3)11-12(17(22)23)15(19)20-16(21)13(11)18(24)25/h4,6-7H,1,5H2,2-3H3,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyPBYCDWLSRGCMNB-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.77
Rot. Bonds7

About 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406145) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406145
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESC=CCc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H18N2O7/c1-4-5-8-6-9(7-10(26-2)14(8)27-3)11-12(17(22)23)15(19)20-16(21)13(11)18(24)25/h4,6-7H,1,5H2,2-3H3,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyPBYCDWLSRGCMNB-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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-6-oxo-4-(4-prop-2-enoxy-3-prop-2-enylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169406482
2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406428
2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394165
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405849
2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407191
2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405998
2-amino-4-(3-bromo-5-fluoro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407439
2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405826
2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406589
2-amino-4-[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407311
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406145) is 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is C=CCc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is PBYCDWLSRGCMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-4-5-8-6-9(7-10(26-2)14(8)27-3)11-12(17(22)23)15(19)20-16(21)13(11)18(24)25/h4,6-7H,1,5H2,2-3H3,(H,22,23)(H,24,25)(H3,19,20,21).
What are the key properties of 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).