[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C25H34N2O6S — CID 42967268

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 42967268) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

• Compound Name: [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
• PubChem CID: 42967268
• Molecular Formula: C25H34N2O6S
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.21
• IUPAC Name: [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
• SMILES: COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1C
• InChI: InChI=1S/C25H34N2O6S/c1-17-9-10-21(14-24(17)34(30,31)26-11-7-6-8-12-26)25(29)33-16-23(28)22-13-18(2)27(20(22)4)19(3)15-32-5/h9-10,13-14,19H,6-8,11-12,15-16H2,1-5H3
• InChIKey: VLBBSVKXBANZAY-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 94.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?

The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 42967268) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?

The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1C.

What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?

The InChIKey is VLBBSVKXBANZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-17-9-10-21(14-24(17)34(30,31)26-11-7-6-8-12-26)25(29)33-16-23(28)22-13-18(2)27(20(22)4)19(3)15-32-5/h9-10,13-14,19H,6-8,11-12,15-16H2,1-5H3.

What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 490.62 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42967268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).