4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate

C40H38I3N7O11 — CID 158475531

IUPAC4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(-c2ccc(C)cc2)ccn1.COC(=O)CNC(=O)c1cc(I)ccn1.COC(=O)CNC(=O)c1cc(I)ccn1.O=C(O)c1cc(I)ccn1
InChIInChI=1S/C16H16N2O3.2C9H9IN2O3.C6H4INO2/c1-11-3-5-12(6-4-11)13-7-8-17-14(9-13)16(20)18-10-15(19)21-2;2*1-15-8(13)5-12-9(14)7-4-6(10)2-3-11-7;7-4-1-2-8-5(3-4)6(9)10/h3-9H,10H2,1-2H3,(H,18,20);2*2-4H,5H2,1H3,(H,12,14);1-3H,(H,9,10)
InChIKeyHGWQFWGGFSPHDA-UHFFFAOYSA-N
MW1173.49 g/mol
LogP4.52
Rot. Bonds11

About 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate

4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate (PubChem CID 158475531) has the molecular formula C40H38I3N7O11 and a molecular weight of 1173.49 g/mol. Its IUPAC name is 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Name4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate
PubChem CID158475531
Molecular FormulaC40H38I3N7O11
Molecular Weight1173.49 g/mol
Exact Mass1172.98
IUPAC Name4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(-c2ccc(C)cc2)ccn1.COC(=O)CNC(=O)c1cc(I)ccn1.COC(=O)CNC(=O)c1cc(I)ccn1.O=C(O)c1cc(I)ccn1
InChIInChI=1S/C16H16N2O3.2C9H9IN2O3.C6H4INO2/c1-11-3-5-12(6-4-11)13-7-8-17-14(9-13)16(20)18-10-15(19)21-2;2*1-15-8(13)5-12-9(14)7-4-6(10)2-3-11-7;7-4-1-2-8-5(3-4)6(9)10/h3-9H,10H2,1-2H3,(H,18,20);2*2-4H,5H2,1H3,(H,12,14);1-3H,(H,9,10)
InChIKeyHGWQFWGGFSPHDA-UHFFFAOYSA-N
XLogP4.52
TPSA255.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.49
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
CID 139213299
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
4-[3-Fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
CID 69244531
methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
N-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-3-trihydroxysilylpropan-1-amine;pyridine-2,6-dicarboxylic acid;ruthenium
CID 139212002
Tris(4-(4-acetamidophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213294
Tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213300
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213301
Tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213302
Tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213304

Frequently Asked Questions

What is the IUPAC name of 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate?
The IUPAC name of 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate (CID 158475531) is 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate?
The canonical SMILES for 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cc(-c2ccc(C)cc2)ccn1.COC(=O)CNC(=O)c1cc(I)ccn1.COC(=O)CNC(=O)c1cc(I)ccn1.O=C(O)c1cc(I)ccn1.
What is the InChIKey of 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate?
The InChIKey is HGWQFWGGFSPHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.2C9H9IN2O3.C6H4INO2/c1-11-3-5-12(6-4-11)13-7-8-17-14(9-13)16(20)18-10-15(19)21-2;2*1-15-8(13)5-12-9(14)7-4-6(10)2-3-11-7;7-4-1-2-8-5(3-4)6(9)10/h3-9H,10H2,1-2H3,(H,18,20);2*2-4H,5H2,1H3,(H,12,14);1-3H,(H,9,10).
What are the key properties of 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate?
4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate has a molecular weight of 1173.49 g/mol, XLogP of 4.52, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodopyridine-2-carboxylic acid;bis(methyl 2-[(4-iodopyridine-2-carbonyl)amino]acetate);methyl 2-[[4-(4-methylphenyl)pyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 158475531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).