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

C17H27N2O2+ — CID 8558449

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCC(C)CC2)c1C
InChIInChI=1S/C17H26N2O2/c1-10-6-8-19(9-7-10)13(4)17(21)16-11(2)15(14(5)20)12(3)18-16/h10,13,18H,6-9H2,1-5H3/p+1/t13-/m1/s1
InChIKeyGRZJFBMXDNDWLV-CYBMUJFWSA-O
MW291.42 g/mol
LogP1.72
Rot. Bonds4

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

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one (PubChem CID 8558449) has the molecular formula C17H27N2O2+ and a molecular weight of 291.42 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one
PubChem CID8558449
Molecular FormulaC17H27N2O2+
Molecular Weight291.42 g/mol
Exact Mass291.21
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCC(C)CC2)c1C
InChIInChI=1S/C17H26N2O2/c1-10-6-8-19(9-7-10)13(4)17(21)16-11(2)15(14(5)20)12(3)18-16/h10,13,18H,6-9H2,1-5H3/p+1/t13-/m1/s1
InChIKeyGRZJFBMXDNDWLV-CYBMUJFWSA-O
XLogP1.72
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

methyl 1-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754778
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 2580115
(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
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one
CID 8559811
ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8896330
4-acetyl-3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 51095665
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CID 8647633
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-piperidin-1-ylpropan-1-one
CID 17398141
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 40882684
4-acetyl-N-[(1R)-1-cyclopropylethyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 51547417
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 38968465
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-methylmorpholin-4-yl]propan-1-one
CID 51887065

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one (CID 8558449) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-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-methylpiperidin-1-ium-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCC(C)CC2)c1C.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one?
The InChIKey is GRZJFBMXDNDWLV-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-10-6-8-19(9-7-10)13(4)17(21)16-11(2)15(14(5)20)12(3)18-16/h10,13,18H,6-9H2,1-5H3/p+1/t13-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one has a molecular weight of 291.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 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-methylpiperidin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 8558449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).