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

C22H28N2O4 — CID 14686370

IUPACtert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(=O)OC(C)(C)C)cc(C)n2)n1
InChIInChI=1S/C22H28N2O4/c1-13-9-15(19(25)27-21(3,4)5)11-17(23-13)18-12-16(10-14(2)24-18)20(26)28-22(6,7)8/h9-12H,1-8H3
InChIKeyJSAJESKLRRHXAW-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.67
Rot. Bonds3

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

tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 14686370) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
PubChem CID14686370
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nametert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(=O)OC(C)(C)C)cc(C)n2)n1
InChIInChI=1S/C22H28N2O4/c1-13-9-15(19(25)27-21(3,4)5)11-17(23-13)18-12-16(10-14(2)24-18)20(26)28-22(6,7)8/h9-12H,1-8H3
InChIKeyJSAJESKLRRHXAW-UHFFFAOYSA-N
XLogP4.67
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (CID 14686370) is tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is Cc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(=O)OC(C)(C)C)cc(C)n2)n1.
What is the InChIKey of tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is JSAJESKLRRHXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-13-9-15(19(25)27-21(3,4)5)11-17(23-13)18-12-16(10-14(2)24-18)20(26)28-22(6,7)8/h9-12H,1-8H3.
What are the key properties of tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 14686370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).