but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate

C39H42I2N4O11 — CID 161257293

IUPACbut-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate
SMILESC#CCCO.COC(=O)c1ccc(C#CCCO)nc1.COC(=O)c1ccc(CCCCO)nc1.COC(=O)c1ccc(I)nc1.O=C(O)c1ccc(I)nc1
InChIInChI=1S/C11H15NO3.C11H11NO3.C7H6INO2.C6H4INO2.C4H6O/c2*1-15-11(14)9-5-6-10(12-8-9)4-2-3-7-13;1-11-7(10)5-2-3-6(8)9-4-5;7-5-2-1-4(3-8-5)6(9)10;1-2-3-4-5/h5-6,8,13H,2-4,7H2,1H3;5-6,8,13H,3,7H2,1H3;2-4H,1H3;1-3H,(H,9,10);1,5H,3-4H2
InChIKeyVCBZHVVRGAEUNX-UHFFFAOYSA-N
MW996.59 g/mol
LogP4.64
Rot. Bonds10

About but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate

but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate (PubChem CID 161257293) has the molecular formula C39H42I2N4O11 and a molecular weight of 996.59 g/mol. Its IUPAC name is but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namebut-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate
PubChem CID161257293
Molecular FormulaC39H42I2N4O11
Molecular Weight996.59 g/mol
Exact Mass996.09
IUPAC Namebut-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate
SMILESC#CCCO.COC(=O)c1ccc(C#CCCO)nc1.COC(=O)c1ccc(CCCCO)nc1.COC(=O)c1ccc(I)nc1.O=C(O)c1ccc(I)nc1
InChIInChI=1S/C11H15NO3.C11H11NO3.C7H6INO2.C6H4INO2.C4H6O/c2*1-15-11(14)9-5-6-10(12-8-9)4-2-3-7-13;1-11-7(10)5-2-3-6(8)9-4-5;7-5-2-1-4(3-8-5)6(9)10;1-2-3-4-5/h5-6,8,13H,2-4,7H2,1H3;5-6,8,13H,3,7H2,1H3;2-4H,1H3;1-3H,(H,9,10);1,5H,3-4H2
InChIKeyVCBZHVVRGAEUNX-UHFFFAOYSA-N
XLogP4.64
TPSA228.45 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.59
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate with MolForge

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Related Compounds

6-(5-Ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylic acid
CID 13722545
Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
Ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87801988
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
Ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159227653
Dipotassium;sodium;ethyl formate;2-fluoro-4-iodopyridine;2-fluoro-4-iodopyridine-3-carbaldehyde;2-fluoro-4-iodopyridine-3-carboxylic acid;2-fluoropyridine;hydride;methane;methyl 2-fluoro-4-iodopyridine-3-carboxylate;methyl 4-iodo-2-(2-phenylethyl)pyridine-3-carboxylate;methylperoxymethane;oxido formate;2,2,2-trifluoroacetaldehyde;chlorite
CID 161490730
Ruthenium(II)-tris(2,2'-bipyridyl-4,4'-dicarboxylate)
CID 129713188
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium(II)
CID 129773572
Ruthenium bipyridinate
CID 129814891

Frequently Asked Questions

What is the IUPAC name of but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate?
The IUPAC name of but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate (CID 161257293) is but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate.
What is the SMILES notation for but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate?
The canonical SMILES for but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate is C#CCCO.COC(=O)c1ccc(C#CCCO)nc1.COC(=O)c1ccc(CCCCO)nc1.COC(=O)c1ccc(I)nc1.O=C(O)c1ccc(I)nc1.
What is the InChIKey of but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate?
The InChIKey is VCBZHVVRGAEUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.C11H11NO3.C7H6INO2.C6H4INO2.C4H6O/c2*1-15-11(14)9-5-6-10(12-8-9)4-2-3-7-13;1-11-7(10)5-2-3-6(8)9-4-5;7-5-2-1-4(3-8-5)6(9)10;1-2-3-4-5/h5-6,8,13H,2-4,7H2,1H3;5-6,8,13H,3,7H2,1H3;2-4H,1H3;1-3H,(H,9,10);1,5H,3-4H2.
What are the key properties of but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate?
but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate has a molecular weight of 996.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-1-ol;6-iodopyridine-3-carboxylic acid;methyl 6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 6-(4-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-iodopyridine-3-carboxylate is sourced from PubChem (CID 161257293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).