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

C19H23N3O7 — CID 169406554

IUPAC2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCCCN(C)C
InChIInChI=1S/C19H23N3O7/c1-22(2)8-5-9-29-15-10(6-4-7-11(15)28-3)12-13(18(24)25)16(20)21-17(23)14(12)19(26)27/h4,6-7H,5,8-9H2,1-3H3,(H,24,25)(H,26,27)(H3,20,21,23)
InChIKeyDEOXHHJAXHUHPU-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.36
Rot. Bonds9

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

2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406554) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406554
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCCCN(C)C
InChIInChI=1S/C19H23N3O7/c1-22(2)8-5-9-29-15-10(6-4-7-11(15)28-3)12-13(18(24)25)16(20)21-17(23)14(12)19(26)27/h4,6-7H,5,8-9H2,1-3H3,(H,24,25)(H,26,27)(H3,20,21,23)
InChIKeyDEOXHHJAXHUHPU-UHFFFAOYSA-N
XLogP1.36
TPSA155.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406554) is 2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCCCN(C)C.
What is the InChIKey of 2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is DEOXHHJAXHUHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7/c1-22(2)8-5-9-29-15-10(6-4-7-11(15)28-3)12-13(18(24)25)16(20)21-17(23)14(12)19(26)27/h4,6-7H,5,8-9H2,1-3H3,(H,24,25)(H,26,27)(H3,20,21,23).
What are the key properties of 2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 405.41 g/mol, XLogP of 1.36, 9 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-(dimethylamino)propoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).