1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

C17H27N2O2+ — CID 8904634

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+]2C[C@H](C)C[C@H](C)C2)c1C
InChIInChI=1S/C17H26N2O2/c1-10-6-11(2)8-19(7-10)9-15(21)17-12(3)16(14(5)20)13(4)18-17/h10-11,18H,6-9H2,1-5H3/p+1/t10-,11+
InChIKeyOVANVTKXSMEYCT-PHIMTYICSA-O
MW291.42 g/mol
LogP1.58
Rot. Bonds4

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (PubChem CID 8904634) has the molecular formula C17H27N2O2+ and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
PubChem CID8904634
Molecular FormulaC17H27N2O2+
Molecular Weight291.42 g/mol
Exact Mass291.21
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+]2C[C@H](C)C[C@H](C)C2)c1C
InChIInChI=1S/C17H26N2O2/c1-10-6-11(2)8-19(7-10)9-15(21)17-12(3)16(14(5)20)13(4)18-17/h10-11,18H,6-9H2,1-5H3/p+1/t10-,11+
InChIKeyOVANVTKXSMEYCT-PHIMTYICSA-O
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8541900
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9256969
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8742646
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
CID 2108111
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9006630
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one
CID 8558449
trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 97324250
4-acetyl-3,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 32895816
4-acetyl-3,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 51095665
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110877779

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (CID 8904634) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)C[NH+]2C[C@H](C)C[C@H](C)C2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The InChIKey is OVANVTKXSMEYCT-PHIMTYICSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-10-6-11(2)8-19(7-10)9-15(21)17-12(3)16(14(5)20)13(4)18-17/h10-11,18H,6-9H2,1-5H3/p+1/t10-,11+.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone has a molecular weight of 291.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8904634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).