[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate

C23H32N4O3 — CID 40779139

IUPAC[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC(C)C)n(C)n1
InChIInChI=1S/C23H32N4O3/c1-15(2)24-23(28)30-14-17-11-16-9-10-27(17)13-19(16)21-12-20(25-26(21)3)18-7-5-6-8-22(18)29-4/h5-8,12,15-17,19H,9-11,13-14H2,1-4H3,(H,24,28)/t16-,17+,19-/m0/s1
InChIKeyNCZOBEPFFYGXSK-SCTDSRPQSA-N
MW412.53 g/mol
LogP3.41
Rot. Bonds6

About [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate

[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate (PubChem CID 40779139) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
PubChem CID40779139
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC(C)C)n(C)n1
InChIInChI=1S/C23H32N4O3/c1-15(2)24-23(28)30-14-17-11-16-9-10-27(17)13-19(16)21-12-20(25-26(21)3)18-7-5-6-8-22(18)29-4/h5-8,12,15-17,19H,9-11,13-14H2,1-4H3,(H,24,28)/t16-,17+,19-/m0/s1
InChIKeyNCZOBEPFFYGXSK-SCTDSRPQSA-N
XLogP3.41
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40780112
[(2R,4R,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate
CID 162796152
[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate
CID 162801899
N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 74450809
1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 74450837
N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74450811
[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 163080219
N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
CID 162958699
[(2R,4R,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162796131
[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162795988
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 25389529

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate (CID 40779139) is [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate is COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC(C)C)n(C)n1.
What is the InChIKey of [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is NCZOBEPFFYGXSK-SCTDSRPQSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15(2)24-23(28)30-14-17-11-16-9-10-27(17)13-19(16)21-12-20(25-26(21)3)18-7-5-6-8-22(18)29-4/h5-8,12,15-17,19H,9-11,13-14H2,1-4H3,(H,24,28)/t16-,17+,19-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate?
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 412.53 g/mol, XLogP of 3.41, 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-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 40779139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).