[(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

C29H36N4O3 — CID 162796152

IUPAC[(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
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)C)cc2)n(C)n1
InChIInChI=1S/C29H36N4O3/c1-19(2)20-9-11-22(12-10-20)30-29(34)36-18-23-15-21-13-14-33(23)17-25(21)27-16-26(31-32(27)3)24-7-5-6-8-28(24)35-4/h5-12,16,19,21,23,25H,13-15,17-18H2,1-4H3,(H,30,34)/t21-,23-,25+/m1/s1
InChIKeyPIVNXFWJYBEFAO-PFATUAPWSA-N
MW488.63 g/mol
LogP5.65
Rot. Bonds7

About [(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

[(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 (PubChem CID 162796152) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162796152
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name[(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
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)C)cc2)n(C)n1
InChIInChI=1S/C29H36N4O3/c1-19(2)20-9-11-22(12-10-20)30-29(34)36-18-23-15-21-13-14-33(23)17-25(21)27-16-26(31-32(27)3)24-7-5-6-8-28(24)35-4/h5-12,16,19,21,23,25H,13-15,17-18H2,1-4H3,(H,30,34)/t21-,23-,25+/m1/s1
InChIKeyPIVNXFWJYBEFAO-PFATUAPWSA-N
XLogP5.65
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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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,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
[(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
[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 163080219
[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
[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate
CID 162795883
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,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-[[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccccc1-c1cc([C@H]2CN3CC[C@@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)C)cc2)n(C)n1.
What is the InChIKey of [(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?
The InChIKey is PIVNXFWJYBEFAO-PFATUAPWSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-19(2)20-9-11-22(12-10-20)30-29(34)36-18-23-15-21-13-14-33(23)17-25(21)27-16-26(31-32(27)3)24-7-5-6-8-28(24)35-4/h5-12,16,19,21,23,25H,13-15,17-18H2,1-4H3,(H,30,34)/t21-,23-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 488.63 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162796152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).