1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone

C25H37N3O2+2 — CID 8596056

IUPAC1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)CC1
InChIInChI=1S/C25H35N3O2/c1-19-7-4-5-8-22(19)16-26-10-12-27(13-11-26)18-25(29)24-15-20(2)28(21(24)3)17-23-9-6-14-30-23/h4-5,7-8,15,23H,6,9-14,16-18H2,1-3H3/p+2/t23-/m1/s1
InChIKeyXHGLQXJONVGWJB-HSZRJFAPSA-P
MW411.59 g/mol
LogP0.76
Rot. Bonds7

About 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone

1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone (PubChem CID 8596056) has the molecular formula C25H37N3O2+2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
PubChem CID8596056
Molecular FormulaC25H37N3O2+2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)CC1
InChIInChI=1S/C25H35N3O2/c1-19-7-4-5-8-22(19)16-26-10-12-27(13-11-26)18-25(29)24-15-20(2)28(21(24)3)17-23-9-6-14-30-23/h4-5,7-8,15,23H,6,9-14,16-18H2,1-3H3/p+2/t23-/m1/s1
InChIKeyXHGLQXJONVGWJB-HSZRJFAPSA-P
XLogP0.76
TPSA40.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 9443810
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 33214933
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
CID 9249482
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 2092425
2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8859796
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
N-cyclopropyl-2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30956026
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4812107
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876308

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone (CID 8596056) is 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is Cc1ccccc1C[NH+]1CC[NH+](CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)CC1.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The InChIKey is XHGLQXJONVGWJB-HSZRJFAPSA-P. The full InChI is InChI=1S/C25H35N3O2/c1-19-7-4-5-8-22(19)16-26-10-12-27(13-11-26)18-25(29)24-15-20(2)28(21(24)3)17-23-9-6-14-30-23/h4-5,7-8,15,23H,6,9-14,16-18H2,1-3H3/p+2/t23-/m1/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone has a molecular weight of 411.59 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is sourced from PubChem (CID 8596056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).