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

C28H41N5O4S — CID 46909277

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

1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 46909277) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
• PubChem CID: 46909277
• Molecular Formula: C28H41N5O4S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.29
• IUPAC Name: 1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2C(=O)CN2CCN(C3CCN(C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C28H41N5O4S/c1-21-18-24(37-4)19-22(2)28(21)38(35,36)33-17-16-32-9-5-6-25(32)27(33)26(34)20-30-12-14-31(15-13-30)23-7-10-29(3)11-8-23/h5-6,9,18-19,23,27H,7-8,10-17,20H2,1-4H3
• InChIKey: RWKRDWPLRCHSJM-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 78.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 46909277) is 1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2C(=O)CN2CCN(C3CCN(C)CC3)CC2)c(C)c1.

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

The InChIKey is RWKRDWPLRCHSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-21-18-24(37-4)19-22(2)28(21)38(35,36)33-17-16-32-9-5-6-25(32)27(33)26(34)20-30-12-14-31(15-13-30)23-7-10-29(3)11-8-23/h5-6,9,18-19,23,27H,7-8,10-17,20H2,1-4H3.

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

1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 543.73 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46909277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).