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

C26H32N4O2 — CID 25389521

IUPAC[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc3ccccc3c2)nn1C
InChIInChI=1S/C26H32N4O2/c1-3-11-27-26(31)32-17-22-14-20-10-12-30(22)16-23(20)25-15-24(28-29(25)2)21-9-8-18-6-4-5-7-19(18)13-21/h4-9,13,15,20,22-23H,3,10-12,14,16-17H2,1-2H3,(H,27,31)/t20-,22+,23-/m0/s1
InChIKeyCCQFQNSLISDPAY-WWNPGLIZSA-N
MW432.57 g/mol
LogP4.55
Rot. Bonds6

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

[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (PubChem CID 25389521) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 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-propylcarbamate.

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-propylcarbamate
PubChem CID25389521
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc3ccccc3c2)nn1C
InChIInChI=1S/C26H32N4O2/c1-3-11-27-26(31)32-17-22-14-20-10-12-30(22)16-23(20)25-15-24(28-29(25)2)21-9-8-18-6-4-5-7-19(18)13-21/h4-9,13,15,20,22-23H,3,10-12,14,16-17H2,1-2H3,(H,27,31)/t20-,22+,23-/m0/s1
InChIKeyCCQFQNSLISDPAY-WWNPGLIZSA-N
XLogP4.55
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.55
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-propylcarbamate?
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-propylcarbamate (CID 25389521) is [(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.
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-propylcarbamate?
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-propylcarbamate is CCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc3ccccc3c2)nn1C.
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-propylcarbamate?
The InChIKey is CCQFQNSLISDPAY-WWNPGLIZSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-3-11-27-26(31)32-17-22-14-20-10-12-30(22)16-23(20)25-15-24(28-29(25)2)21-9-8-18-6-4-5-7-19(18)13-21/h4-9,13,15,20,22-23H,3,10-12,14,16-17H2,1-2H3,(H,27,31)/t20-,22+,23-/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-propylcarbamate?
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate has a molecular weight of 432.57 g/mol, XLogP of 4.55, 6 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-propylcarbamate is sourced from PubChem (CID 25389521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).