1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone

C30H37N3O4S — CID 67135205

About 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone (PubChem CID 67135205) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
• PubChem CID: 67135205
• Molecular Formula: C30H37N3O4S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.25
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CC(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1
• InChI: InChI=1S/C30H37N3O4S/c1-22-18-26(37-3)19-23(2)30(22)38(35,36)33-17-16-31-13-7-10-27(31)28(33)21-29(34)32-14-11-25(12-15-32)20-24-8-5-4-6-9-24/h4-10,13,18-19,25,28H,11-12,14-17,20-21H2,1-3H3
• InChIKey: IUTRORGAVBACJD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 71.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone (CID 67135205) is 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2CC(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1.

What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone?

The InChIKey is IUTRORGAVBACJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-22-18-26(37-3)19-23(2)30(22)38(35,36)33-17-16-31-13-7-10-27(31)28(33)21-29(34)32-14-11-25(12-15-32)20-24-8-5-4-6-9-24/h4-10,13,18-19,25,28H,11-12,14-17,20-21H2,1-3H3.

What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone?

1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone has a molecular weight of 535.71 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-2-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]ethanone is sourced from PubChem (CID 67135205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).