2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C18H17N3O7 — CID 169406948

IUPAC2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCCCC#N
InChIInChI=1S/C18H17N3O7/c1-27-10-6-4-5-9(14(10)28-8-3-2-7-19)11-12(17(23)24)15(20)21-16(22)13(11)18(25)26/h4-6H,2-3,8H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeySSNWNJYTPZHTOG-UHFFFAOYSA-N
MW387.35 g/mol
LogP1.71
Rot. Bonds8

About 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406948) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406948
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCCCC#N
InChIInChI=1S/C18H17N3O7/c1-27-10-6-4-5-9(14(10)28-8-3-2-7-19)11-12(17(23)24)15(20)21-16(22)13(11)18(25)26/h4-6H,2-3,8H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeySSNWNJYTPZHTOG-UHFFFAOYSA-N
XLogP1.71
TPSA175.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406547
2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406712
2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406940
2-amino-4-(3-ethoxy-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405078
2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406608
2-amino-4-[3-(2-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405873
2-amino-4-(3-methoxy-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393480
2-amino-4-[2-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406692
5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403937
2-amino-4-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407104

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406948) is 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCCCC#N.
What is the InChIKey of 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is SSNWNJYTPZHTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-27-10-6-4-5-9(14(10)28-8-3-2-7-19)11-12(17(23)24)15(20)21-16(22)13(11)18(25)26/h4-6H,2-3,8H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22).
What are the key properties of 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 387.35 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).