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

C25H32N2O3 — CID 33214933

IUPAC2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CCC(C(=O)c3ccccc3)CC2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C25H32N2O3/c1-18-15-23(19(2)27(18)16-22-9-6-14-30-22)24(28)17-26-12-10-21(11-13-26)25(29)20-7-4-3-5-8-20/h3-5,7-8,15,21-22H,6,9-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyGOBLCITUDHSUEF-JOCHJYFZSA-N
MW408.54 g/mol
LogP4.06
Rot. Bonds7

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

2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (PubChem CID 33214933) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
PubChem CID33214933
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2CCC(C(=O)c3ccccc3)CC2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C25H32N2O3/c1-18-15-23(19(2)27(18)16-22-9-6-14-30-22)24(28)17-26-12-10-21(11-13-26)25(29)20-7-4-3-5-8-20/h3-5,7-8,15,21-22H,6,9-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyGOBLCITUDHSUEF-JOCHJYFZSA-N
XLogP4.06
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30638694
2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8859796
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4812107
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876308
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
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 2092425
(5R)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2574250
2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
CID 40620857
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857090
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (CID 33214933) is 2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)CN2CCC(C(=O)c3ccccc3)CC2)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of 2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The InChIKey is GOBLCITUDHSUEF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18-15-23(19(2)27(18)16-22-9-6-14-30-22)24(28)17-26-12-10-21(11-13-26)25(29)20-7-4-3-5-8-20/h3-5,7-8,15,21-22H,6,9-14,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone has a molecular weight of 408.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 33214933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).