1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone

C21H32N4O2+2 — CID 8616030

About 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone

1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone (PubChem CID 8616030) has the molecular formula C21H32N4O2+2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
• PubChem CID: 8616030
• Molecular Formula: C21H32N4O2+2
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.25
• IUPAC Name: 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
• SMILES: COC[C@@H](C)n1c(C)cc(C(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)c1C
• InChI: InChI=1S/C21H30N4O2/c1-16-13-19(18(3)25(16)17(2)15-27-4)20(26)14-23-9-11-24(12-10-23)21-7-5-6-8-22-21/h5-8,13,17H,9-12,14-15H2,1-4H3/p+2/t17-/m1/s1
• InChIKey: LTWHXXQLWHLDED-QGZVFWFLSA-P
• XLogP: 0.71
• TPSA: 53.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone?

The IUPAC name of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone (CID 8616030) is 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone.

What is the SMILES notation for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone?

The canonical SMILES for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone is COC[C@@H](C)n1c(C)cc(C(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)c1C.

What is the InChIKey of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone?

The InChIKey is LTWHXXQLWHLDED-QGZVFWFLSA-P. The full InChI is InChI=1S/C21H30N4O2/c1-16-13-19(18(3)25(16)17(2)15-27-4)20(26)14-23-9-11-24(12-10-23)21-7-5-6-8-22-21/h5-8,13,17H,9-12,14-15H2,1-4H3/p+2/t17-/m1/s1.

What are the key properties of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone?

1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 372.51 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8616030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).