(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one

C20H28N4O2+2 — CID 8619905

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCN(c3cccc[nH+]3)CC2)c1C
InChIInChI=1S/C20H26N4O2/c1-13-18(16(4)25)14(2)22-19(13)20(26)15(3)23-9-11-24(12-10-23)17-7-5-6-8-21-17/h5-8,15,22H,9-12H2,1-4H3/p+2/t15-/m1/s1
InChIKeyWVADFBZEQKDHFE-OAHLLOKOSA-P
MW356.47 g/mol
LogP0.62
Rot. Bonds5

About (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one (PubChem CID 8619905) has the molecular formula C20H28N4O2+2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
PubChem CID8619905
Molecular FormulaC20H28N4O2+2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCN(c3cccc[nH+]3)CC2)c1C
InChIInChI=1S/C20H26N4O2/c1-13-18(16(4)25)14(2)22-19(13)20(26)15(3)23-9-11-24(12-10-23)17-7-5-6-8-21-17/h5-8,15,22H,9-12H2,1-4H3/p+2/t15-/m1/s1
InChIKeyWVADFBZEQKDHFE-OAHLLOKOSA-P
XLogP0.62
TPSA71.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 7452668
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one
CID 8558449
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9406147
methyl 1-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754778
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446154
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446138
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
CID 2449157
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one (CID 8619905) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCN(c3cccc[nH+]3)CC2)c1C.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one?
The InChIKey is WVADFBZEQKDHFE-OAHLLOKOSA-P. The full InChI is InChI=1S/C20H26N4O2/c1-13-18(16(4)25)14(2)22-19(13)20(26)15(3)23-9-11-24(12-10-23)17-7-5-6-8-21-17/h5-8,15,22H,9-12H2,1-4H3/p+2/t15-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one has a molecular weight of 356.47 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 8619905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).