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

C26H30N4O3 — CID 40780112

IUPAC[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccccc2)n(C)n1
InChIInChI=1S/C26H30N4O3/c1-29-24(15-23(28-29)21-10-6-7-11-25(21)32-2)22-16-30-13-12-18(22)14-20(30)17-33-26(31)27-19-8-4-3-5-9-19/h3-11,15,18,20,22H,12-14,16-17H2,1-2H3,(H,27,31)/t18-,20+,22-/m0/s1
InChIKeyCXNNVPIPIBQKJR-DWLFOUALSA-N
MW446.55 g/mol
LogP4.52
Rot. Bonds6

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

[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate (PubChem CID 40780112) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 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-phenylcarbamate.

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-phenylcarbamate
PubChem CID40780112
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccccc2)n(C)n1
InChIInChI=1S/C26H30N4O3/c1-29-24(15-23(28-29)21-10-6-7-11-25(21)32-2)22-16-30-13-12-18(22)14-20(30)17-33-26(31)27-19-8-4-3-5-9-19/h3-11,15,18,20,22H,12-14,16-17H2,1-2H3,(H,27,31)/t18-,20+,22-/m0/s1
InChIKeyCXNNVPIPIBQKJR-DWLFOUALSA-N
XLogP4.52
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.52
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-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
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-phenylcarbamate (CID 40780112) is [(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate.
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-phenylcarbamate?
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-phenylcarbamate is COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccccc2)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-phenylcarbamate?
The InChIKey is CXNNVPIPIBQKJR-DWLFOUALSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-29-24(15-23(28-29)21-10-6-7-11-25(21)32-2)22-16-30-13-12-18(22)14-20(30)17-33-26(31)27-19-8-4-3-5-9-19/h3-11,15,18,20,22H,12-14,16-17H2,1-2H3,(H,27,31)/t18-,20+,22-/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-phenylcarbamate?
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate has a molecular weight of 446.55 g/mol, XLogP of 4.52, 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-phenylcarbamate is sourced from PubChem (CID 40780112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).