[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate

C27H36N4O3 — CID 40776877

IUPAC[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)nc(C)n1
InChIInChI=1S/C27H36N4O3/c1-18-28-24(22-10-6-7-11-26(22)33-2)15-25(29-18)23-16-31-13-12-19(23)14-21(31)17-34-27(32)30-20-8-4-3-5-9-20/h6-7,10-11,15,19-21,23H,3-5,8-9,12-14,16-17H2,1-2H3,(H,30,32)/t19-,21+,23-/m0/s1
InChIKeyGWVMYQBAAQVIPR-WPYKKVEZSA-N
MW464.61 g/mol
LogP4.70
Rot. Bonds6

About [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate

[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate (PubChem CID 40776877) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate
PubChem CID40776877
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)nc(C)n1
InChIInChI=1S/C27H36N4O3/c1-18-28-24(22-10-6-7-11-26(22)33-2)15-25(29-18)23-16-31-13-12-19(23)14-21(31)17-34-27(32)30-20-8-4-3-5-9-20/h6-7,10-11,15,19-21,23H,3-5,8-9,12-14,16-17H2,1-2H3,(H,30,32)/t19-,21+,23-/m0/s1
InChIKeyGWVMYQBAAQVIPR-WPYKKVEZSA-N
XLogP4.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate?
The IUPAC name of [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate (CID 40776877) is [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate.
What is the SMILES notation for [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate is COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)nc(C)n1.
What is the InChIKey of [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate?
The InChIKey is GWVMYQBAAQVIPR-WPYKKVEZSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-18-28-24(22-10-6-7-11-26(22)33-2)15-25(29-18)23-16-31-13-12-19(23)14-21(31)17-34-27(32)30-20-8-4-3-5-9-20/h6-7,10-11,15,19-21,23H,3-5,8-9,12-14,16-17H2,1-2H3,(H,30,32)/t19-,21+,23-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate?
[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate has a molecular weight of 464.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate is sourced from PubChem (CID 40776877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).