3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate

C36H52N2O5Si — CID 140811233

IUPAC3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(C(=O)OCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)cn1
InChIInChI=1S/C36H52N2O5Si/c1-35(2,3)44(4,5)42-26-31-15-14-29(24-37-31)33(39)41-22-10-12-27-11-9-13-30(23-27)36(18-7-6-8-19-36)34(40)43-32-25-38-20-16-28(32)17-21-38/h9,11,13-15,23-24,28,32H,6-8,10,12,16-22,25-26H2,1-5H3/t32-/m0/s1
InChIKeyDRNBUNNHQWILSN-YTTGMZPUSA-N
MW620.91 g/mol
LogP7.23
Rot. Bonds11

About 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate

3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate (PubChem CID 140811233) has the molecular formula C36H52N2O5Si and a molecular weight of 620.91 g/mol. Its IUPAC name is 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate
PubChem CID140811233
Molecular FormulaC36H52N2O5Si
Molecular Weight620.91 g/mol
Exact Mass620.36
IUPAC Name3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(C(=O)OCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)cn1
InChIInChI=1S/C36H52N2O5Si/c1-35(2,3)44(4,5)42-26-31-15-14-29(24-37-31)33(39)41-22-10-12-27-11-9-13-30(23-27)36(18-7-6-8-19-36)34(40)43-32-25-38-20-16-28(32)17-21-38/h9,11,13-15,23-24,28,32H,6-8,10,12,16-22,25-26H2,1-5H3/t32-/m0/s1
InChIKeyDRNBUNNHQWILSN-YTTGMZPUSA-N
XLogP7.23
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.91
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate?
The IUPAC name of 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate (CID 140811233) is 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate.
What is the SMILES notation for 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate?
The canonical SMILES for 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate is CC(C)(C)[Si](C)(C)OCc1ccc(C(=O)OCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)cn1.
What is the InChIKey of 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate?
The InChIKey is DRNBUNNHQWILSN-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H52N2O5Si/c1-35(2,3)44(4,5)42-26-31-15-14-29(24-37-31)33(39)41-22-10-12-27-11-9-13-30(23-27)36(18-7-6-8-19-36)34(40)43-32-25-38-20-16-28(32)17-21-38/h9,11,13-15,23-24,28,32H,6-8,10,12,16-22,25-26H2,1-5H3/t32-/m0/s1.
What are the key properties of 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate?
3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate has a molecular weight of 620.91 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate is sourced from PubChem (CID 140811233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).