methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

C26H41N5O6 — CID 74425164

About methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 74425164) has the molecular formula C26H41N5O6 and a molecular weight of 519.64 g/mol. Its IUPAC name is methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
• PubChem CID: 74425164
• Molecular Formula: C26H41N5O6
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.31
• IUPAC Name: methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
• SMILES: COC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CCCC2CC(COC(N)=O)C3)c1OCC(C)C
• InChI: InChI=1S/C26H41N5O6/c1-16(2)14-36-23-20(13-28-31(23)10-9-26(3,4)30-25(34)35-5)22(32)29-21-18-7-6-8-19(21)12-17(11-18)15-37-24(27)33/h9-10,13,16-19,21H,6-8,11-12,14-15H2,1-5H3,(H2,27,33)(H,29,32)(H,30,34)
• InChIKey: WEQWPLJOZUCURF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

The IUPAC name of methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 74425164) is methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

The canonical SMILES for methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CCCC2CC(COC(N)=O)C3)c1OCC(C)C.

What is the InChIKey of methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

The InChIKey is WEQWPLJOZUCURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O6/c1-16(2)14-36-23-20(13-28-31(23)10-9-26(3,4)30-25(34)35-5)22(32)29-21-18-7-6-8-19(21)12-17(11-18)15-37-24(27)33/h9-10,13,16-19,21H,6-8,11-12,14-15H2,1-5H3,(H2,27,33)(H,29,32)(H,30,34).

What are the key properties of methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 519.64 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 74425164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).