tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate

C22H28N2O6 — CID 15163188

IUPACtert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CO)nc(-c2cc(C(=O)OC(C)(C)C)cc(CO)n2)c1
InChIInChI=1S/C22H28N2O6/c1-21(2,3)29-19(27)13-7-15(11-25)23-17(9-13)18-10-14(8-16(12-26)24-18)20(28)30-22(4,5)6/h7-10,25-26H,11-12H2,1-6H3
InChIKeyZIQKHNGBYOEINE-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate

tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 15163188) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
PubChem CID15163188
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CO)nc(-c2cc(C(=O)OC(C)(C)C)cc(CO)n2)c1
InChIInChI=1S/C22H28N2O6/c1-21(2,3)29-19(27)13-7-15(11-25)23-17(9-13)18-10-14(8-16(12-26)24-18)20(28)30-22(4,5)6/h7-10,25-26H,11-12H2,1-6H3
InChIKeyZIQKHNGBYOEINE-UHFFFAOYSA-N
XLogP3.04
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate with MolForge

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Related Compounds

4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
5-Ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649
Diheptan-3-yl 4-(hydroxymethyl)pyridine-2,6-dicarboxylate
CID 172440928
Dibutyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 10665958
6,6'-Dimethyl(2,2'-bipyridine)-4,4'-dicarboxylic acid
CID 14975206
Di-isopropyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 20189929
4'-(Ethoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 91194054
Diisobutyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 102473989
Trimethyl [2,2'-bipyridine]-4,6,6'-tricarboxylate
CID 170564942
Dimethyl [2,2'-bipyridine]-4,6-dicarboxylate
CID 170564950
Tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)isonicotinate
CID 67338922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (CID 15163188) is tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is CC(C)(C)OC(=O)c1cc(CO)nc(-c2cc(C(=O)OC(C)(C)C)cc(CO)n2)c1.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is ZIQKHNGBYOEINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-21(2,3)29-19(27)13-7-15(11-25)23-17(9-13)18-10-14(8-16(12-26)24-18)20(28)30-22(4,5)6/h7-10,25-26H,11-12H2,1-6H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 15163188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).