1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile

C22H25N3O2 — CID 90653743

IUPAC1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile
SMILESCC(=O)c1cc(C)n(-c2ccc(C(=O)N3CCC(C)(C#N)CC3)cc2)c1C
InChIInChI=1S/C22H25N3O2/c1-15-13-20(17(3)26)16(2)25(15)19-7-5-18(6-8-19)21(27)24-11-9-22(4,14-23)10-12-24/h5-8,13H,9-12H2,1-4H3
InChIKeyJNFMGFXAGFJJIE-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.06
Rot. Bonds3

About 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile

1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 90653743) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile
PubChem CID90653743
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile
SMILESCC(=O)c1cc(C)n(-c2ccc(C(=O)N3CCC(C)(C#N)CC3)cc2)c1C
InChIInChI=1S/C22H25N3O2/c1-15-13-20(17(3)26)16(2)25(15)19-7-5-18(6-8-19)21(27)24-11-9-22(4,14-23)10-12-24/h5-8,13H,9-12H2,1-4H3
InChIKeyJNFMGFXAGFJJIE-UHFFFAOYSA-N
XLogP4.06
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile
CID 100523120
1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 70708279
1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 70784436
N-(4-acetylphenyl)-4-cyano-4-methylpiperidine-1-carboxamide
CID 103993105
1-(2-chloro-5-hydroxybenzoyl)-4-methylpiperidine-4-carbonitrile
CID 107160760
4-methyl-1-(4-methylthiophene-3-carbonyl)piperidine-4-carbonitrile
CID 113364805
1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251590
1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 39439431
4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide
CID 91833483
5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 23008610
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493
N-(4-carbamoyl-2-methylphenyl)-4-cyano-4-methylpiperidine-1-carboxamide
CID 119072401

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile (CID 90653743) is 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile is CC(=O)c1cc(C)n(-c2ccc(C(=O)N3CCC(C)(C#N)CC3)cc2)c1C.
What is the InChIKey of 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is JNFMGFXAGFJJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-13-20(17(3)26)16(2)25(15)19-7-5-18(6-8-19)21(27)24-11-9-22(4,14-23)10-12-24/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile?
1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 363.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 90653743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).