2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C20H26N3O+ — CID 8717211

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[N+]23CCN(CC2)CC3)c(C)n1-c1ccccc1
InChIInChI=1S/C20H26N3O/c1-16-14-19(17(2)22(16)18-6-4-3-5-7-18)20(24)15-23-11-8-21(9-12-23)10-13-23/h3-7,14H,8-13,15H2,1-2H3/q+1
InChIKeyQGTPVDVOAFJJAL-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.42
Rot. Bonds4

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 8717211) has the molecular formula C20H26N3O+ and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID8717211
Molecular FormulaC20H26N3O+
Molecular Weight324.45 g/mol
Exact Mass324.21
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[N+]23CCN(CC2)CC3)c(C)n1-c1ccccc1
InChIInChI=1S/C20H26N3O/c1-16-14-19(17(2)22(16)18-6-4-3-5-7-18)20(24)15-23-11-8-21(9-12-23)10-13-23/h3-7,14H,8-13,15H2,1-2H3/q+1
InChIKeyQGTPVDVOAFJJAL-UHFFFAOYSA-N
XLogP2.42
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydroindol-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654776
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717605
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
1-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110659419
4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659385
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659368
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1,3-dihydro-2-benzofuran-5-carboxylate
CID 71881431
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 46798353
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 8717211) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is Cc1cc(C(=O)C[N+]23CCN(CC2)CC3)c(C)n1-c1ccccc1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is QGTPVDVOAFJJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3O/c1-16-14-19(17(2)22(16)18-6-4-3-5-7-18)20(24)15-23-11-8-21(9-12-23)10-13-23/h3-7,14H,8-13,15H2,1-2H3/q+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 324.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8717211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).