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

C26H28N4O4 — CID 40777270

IUPAC[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1
InChIInChI=1S/C26H28N4O4/c1-16(31)18-5-7-20(8-6-18)29-26(32)34-15-21-12-19-9-10-30(21)14-22(19)23-13-24(28-17(2)27-23)25-4-3-11-33-25/h3-8,11,13,19,21-22H,9-10,12,14-15H2,1-2H3,(H,29,32)/t19-,21+,22-/m0/s1
InChIKeyXRIMXBPZNAFYHA-NNWRFLSQSA-N
MW460.53 g/mol
LogP4.67
Rot. Bonds6

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

[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate (PubChem CID 40777270) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
PubChem CID40777270
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1
InChIInChI=1S/C26H28N4O4/c1-16(31)18-5-7-20(8-6-18)29-26(32)34-15-21-12-19-9-10-30(21)14-22(19)23-13-24(28-17(2)27-23)25-4-3-11-33-25/h3-8,11,13,19,21-22H,9-10,12,14-15H2,1-2H3,(H,29,32)/t19-,21+,22-/m0/s1
InChIKeyXRIMXBPZNAFYHA-NNWRFLSQSA-N
XLogP4.67
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate with MolForge

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Related Compounds

[(2R,4S,5R)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
CID 25389560
N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide
CID 45360406
N-[[(2R,4R,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 162844523
N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162799066
[5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate
CID 74734245
[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 163166501
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40777298
N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 40776911
[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 26742356
[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 163080219
1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea
CID 74734569
N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide
CID 163076641

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate?
The IUPAC name of [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate (CID 40777270) is [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1.
What is the InChIKey of [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate?
The InChIKey is XRIMXBPZNAFYHA-NNWRFLSQSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-16(31)18-5-7-20(8-6-18)29-26(32)34-15-21-12-19-9-10-30(21)14-22(19)23-13-24(28-17(2)27-23)25-4-3-11-33-25/h3-8,11,13,19,21-22H,9-10,12,14-15H2,1-2H3,(H,29,32)/t19-,21+,22-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate?
[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate has a molecular weight of 460.53 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 40777270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).