cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate

C31H42N4O5S — CID 59999309

About cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate

cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate (PubChem CID 59999309) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate.

Molecular Properties

• Compound Name: cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate
• PubChem CID: 59999309
• Molecular Formula: C31H42N4O5S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.29
• IUPAC Name: cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate
• SMILES: CS(=O)(=O)c1ccc(CN2CCC3(CCN(CCC(NC(=O)OC4CCCCC4)c4ccccn4)CC3)C2=O)cc1
• InChI: InChI=1S/C31H42N4O5S/c1-41(38,39)26-12-10-24(11-13-26)23-35-22-17-31(29(35)36)15-20-34(21-16-31)19-14-28(27-9-5-6-18-32-27)33-30(37)40-25-7-3-2-4-8-25/h5-6,9-13,18,25,28H,2-4,7-8,14-17,19-23H2,1H3,(H,33,37)
• InChIKey: LUYMWRONBXZQHL-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate?

The IUPAC name of cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate (CID 59999309) is cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate.

What is the SMILES notation for cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate?

The canonical SMILES for cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate is CS(=O)(=O)c1ccc(CN2CCC3(CCN(CCC(NC(=O)OC4CCCCC4)c4ccccn4)CC3)C2=O)cc1.

What is the InChIKey of cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate?

The InChIKey is LUYMWRONBXZQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-41(38,39)26-12-10-24(11-13-26)23-35-22-17-31(29(35)36)15-20-34(21-16-31)19-14-28(27-9-5-6-18-32-27)33-30(37)40-25-7-3-2-4-8-25/h5-6,9-13,18,25,28H,2-4,7-8,14-17,19-23H2,1H3,(H,33,37).

What are the key properties of cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate?

cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate has a molecular weight of 582.77 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-pyridin-2-ylpropyl]carbamate is sourced from PubChem (CID 59999309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).