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

C29H30N4O2 — CID 25389529

IUPAC[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESCn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1
InChIInChI=1S/C29H30N4O2/c1-32-28(17-27(31-32)23-12-11-20-7-5-6-8-21(20)15-23)26-18-33-14-13-22(26)16-25(33)19-35-29(34)30-24-9-3-2-4-10-24/h2-12,15,17,22,25-26H,13-14,16,18-19H2,1H3,(H,30,34)/t22-,25+,26-/m0/s1
InChIKeySOAHKNOGOATAHL-DFCKQENNSA-N
MW466.59 g/mol
LogP5.67
Rot. Bonds5

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

[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate (PubChem CID 25389529) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
PubChem CID25389529
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESCn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1
InChIInChI=1S/C29H30N4O2/c1-32-28(17-27(31-32)23-12-11-20-7-5-6-8-21(20)15-23)26-18-33-14-13-22(26)16-25(33)19-35-29(34)30-24-9-3-2-4-10-24/h2-12,15,17,22,25-26H,13-14,16,18-19H2,1H3,(H,30,34)/t22-,25+,26-/m0/s1
InChIKeySOAHKNOGOATAHL-DFCKQENNSA-N
XLogP5.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The IUPAC name of [(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) is [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate is Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccccc1.
What is the InChIKey of [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The InChIKey is SOAHKNOGOATAHL-DFCKQENNSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-32-28(17-27(31-32)23-12-11-20-7-5-6-8-21(20)15-23)26-18-33-14-13-22(26)16-25(33)19-35-29(34)30-24-9-3-2-4-10-24/h2-12,15,17,22,25-26H,13-14,16,18-19H2,1H3,(H,30,34)/t22-,25+,26-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate has a molecular weight of 466.59 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 25389529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).