1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile

C22H21N3O2 — CID 139467854

IUPAC1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C22H21N3O2/c1-15-11-20(17(3)25(15)16(2)19-7-5-4-6-8-19)21(26)14-24-13-18(12-23)9-10-22(24)27/h4-11,13,16H,14H2,1-3H3
InChIKeyZMHRACFHFHJORX-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.63
Rot. Bonds5

About 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile

1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile (PubChem CID 139467854) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile
PubChem CID139467854
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C22H21N3O2/c1-15-11-20(17(3)25(15)16(2)19-7-5-4-6-8-19)21(26)14-24-13-18(12-23)9-10-22(24)27/h4-11,13,16H,14H2,1-3H3
InChIKeyZMHRACFHFHJORX-UHFFFAOYSA-N
XLogP3.63
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 7756679
1-[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 7807264
4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
CID 8861949
4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
CID 8547507
N-cyclopropyl-2-[4-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]propanamide
CID 43037883
1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43033449
1-(2-aminopropyl)-6-oxopyridine-3-carbonitrile
CID 126981949
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866515
(4R)-3'-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41208371
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124326
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
N-tert-butyl-2-[[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 8767630

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile (CID 139467854) is 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile is Cc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1C(C)c1ccccc1.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile?
The InChIKey is ZMHRACFHFHJORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-15-11-20(17(3)25(15)16(2)19-7-5-4-6-8-19)21(26)14-24-13-18(12-23)9-10-22(24)27/h4-11,13,16H,14H2,1-3H3.
What are the key properties of 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile?
1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 139467854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).