1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid

C17H18N2O6 — CID 73253839

IUPAC1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
SMILESCOc1ccc(CNC(=O)Cn2cc(C(=O)O)ccc2=O)cc1OC
InChIInChI=1S/C17H18N2O6/c1-24-13-5-3-11(7-14(13)25-2)8-18-15(20)10-19-9-12(17(22)23)4-6-16(19)21/h3-7,9H,8,10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyBSEJJMSSNOQFOL-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.88
Rot. Bonds7

About 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid

1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 73253839) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID73253839
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
SMILESCOc1ccc(CNC(=O)Cn2cc(C(=O)O)ccc2=O)cc1OC
InChIInChI=1S/C17H18N2O6/c1-24-13-5-3-11(7-14(13)25-2)8-18-15(20)10-19-9-12(17(22)23)4-6-16(19)21/h3-7,9H,8,10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyBSEJJMSSNOQFOL-UHFFFAOYSA-N
XLogP0.88
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 17452795
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 110082547
methyl 1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 10638143
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
1-[(2-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 16573885
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 18083473
6-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]pyridine-3-carboxylic acid
CID 29276110
N-[(3,4-dimethoxyphenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17407308
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18140436
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997277
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide
CID 72905576

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid (CID 73253839) is 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid is COc1ccc(CNC(=O)Cn2cc(C(=O)O)ccc2=O)cc1OC.
What is the InChIKey of 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is BSEJJMSSNOQFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-24-13-5-3-11(7-14(13)25-2)8-18-15(20)10-19-9-12(17(22)23)4-6-16(19)21/h3-7,9H,8,10H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 73253839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).