[(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

C25H28N4O4 — CID 25389560

IUPAC[(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
SMILESCC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nn2C)cc1
InChIInChI=1S/C25H28N4O4/c1-16(30)17-5-7-19(8-6-17)26-25(31)33-15-20-12-18-9-10-29(20)14-21(18)23-13-22(27-28(23)2)24-4-3-11-32-24/h3-8,11,13,18,20-21H,9-10,12,14-15H2,1-2H3,(H,26,31)/t18-,20+,21-/m0/s1
InChIKeyHMMJBBYGNJQJTF-TYPHKJRUSA-N
MW448.52 g/mol
LogP4.31
Rot. Bonds6

About [(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

[(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 (PubChem CID 25389560) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25389560
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[(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
SMILESCC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nn2C)cc1
InChIInChI=1S/C25H28N4O4/c1-16(30)17-5-7-19(8-6-17)26-25(31)33-15-20-12-18-9-10-29(20)14-21(18)23-13-22(27-28(23)2)24-4-3-11-32-24/h3-8,11,13,18,20-21H,9-10,12,14-15H2,1-2H3,(H,26,31)/t18-,20+,21-/m0/s1
InChIKeyHMMJBBYGNJQJTF-TYPHKJRUSA-N
XLogP4.31
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nn2C)cc1.
What is the InChIKey of [(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?
The InChIKey is HMMJBBYGNJQJTF-TYPHKJRUSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16(30)17-5-7-19(8-6-17)26-25(31)33-15-20-12-18-9-10-29(20)14-21(18)23-13-22(27-28(23)2)24-4-3-11-32-24/h3-8,11,13,18,20-21H,9-10,12,14-15H2,1-2H3,(H,26,31)/t18-,20+,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.52 g/mol, XLogP of 4.31, 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-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 25389560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).