4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one

C20H26N3O2+ — CID 8547507

IUPAC4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
SMILESCc1cc(C(=O)C[NH+]2CCNC(=O)C2)c(C)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-14-11-18(19(24)12-22-10-9-21-20(25)13-22)16(3)23(14)15(2)17-7-5-4-6-8-17/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,21,25)/p+1/t15-/m0/s1
InChIKeyQGQJWZCPXIAPMR-HNNXBMFYSA-O
MW340.45 g/mol
LogP0.91
Rot. Bonds5

About 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one

4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one (PubChem CID 8547507) has the molecular formula C20H26N3O2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one.

Molecular Properties

Compound Name4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
PubChem CID8547507
Molecular FormulaC20H26N3O2+
Molecular Weight340.45 g/mol
Exact Mass340.20
IUPAC Name4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
SMILESCc1cc(C(=O)C[NH+]2CCNC(=O)C2)c(C)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-14-11-18(19(24)12-22-10-9-21-20(25)13-22)16(3)23(14)15(2)17-7-5-4-6-8-17/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,21,25)/p+1/t15-/m0/s1
InChIKeyQGQJWZCPXIAPMR-HNNXBMFYSA-O
XLogP0.91
TPSA55.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one with MolForge

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Related Compounds

1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
CID 95589832
4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
CID 8548986
1-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 7756679
N-[(1S)-1,2-diphenylethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8709837
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8692492
1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile
CID 139467854
1-[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 7807264
2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8549244
[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8909645
4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
CID 8861949
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866515
(4R)-3'-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41208371

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one?
The IUPAC name of 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one (CID 8547507) is 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one.
What is the SMILES notation for 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one?
The canonical SMILES for 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one is Cc1cc(C(=O)C[NH+]2CCNC(=O)C2)c(C)n1[C@@H](C)c1ccccc1.
What is the InChIKey of 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one?
The InChIKey is QGQJWZCPXIAPMR-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H25N3O2/c1-14-11-18(19(24)12-22-10-9-21-20(25)13-22)16(3)23(14)15(2)17-7-5-4-6-8-17/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,21,25)/p+1/t15-/m0/s1.
What are the key properties of 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one?
4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one has a molecular weight of 340.45 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one is sourced from PubChem (CID 8547507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).