4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile

C44H51N5O3S2 — CID 158283444

IUPAC4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile
SMILESCSCC/C=C/c1cc(C(C)=O)c(C)n1-c1ccc(C#N)cc1.CSCCCCc1cc(C(=O)CN2C3CCC2[C@H](O)C3)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H31N3O2S.C19H20N2OS/c1-17-22(25(30)16-27-20-10-11-23(27)24(29)14-20)13-21(5-3-4-12-31-2)28(17)19-8-6-18(15-26)7-9-19;1-14-19(15(2)22)12-18(6-4-5-11-23-3)21(14)17-9-7-16(13-20)8-10-17/h6-9,13,20,23-24,29H,3-5,10-12,14,16H2,1-2H3;4,6-10,12H,5,11H2,1-3H3/b;6-4+/t20?,23?,24-;/m1./s1
InChIKeyGKMDSQWXHPRGFH-UBXRTYMZSA-N
MW762.06 g/mol
LogP8.75
Rot. Bonds15

About 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile

4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile (PubChem CID 158283444) has the molecular formula C44H51N5O3S2 and a molecular weight of 762.06 g/mol. Its IUPAC name is 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile
PubChem CID158283444
Molecular FormulaC44H51N5O3S2
Molecular Weight762.06 g/mol
Exact Mass761.34
IUPAC Name4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile
SMILESCSCC/C=C/c1cc(C(C)=O)c(C)n1-c1ccc(C#N)cc1.CSCCCCc1cc(C(=O)CN2C3CCC2[C@H](O)C3)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H31N3O2S.C19H20N2OS/c1-17-22(25(30)16-27-20-10-11-23(27)24(29)14-20)13-21(5-3-4-12-31-2)28(17)19-8-6-18(15-26)7-9-19;1-14-19(15(2)22)12-18(6-4-5-11-23-3)21(14)17-9-7-16(13-20)8-10-17/h6-9,13,20,23-24,29H,3-5,10-12,14,16H2,1-2H3;4,6-10,12H,5,11H2,1-3H3/b;6-4+/t20?,23?,24-;/m1./s1
InChIKeyGKMDSQWXHPRGFH-UBXRTYMZSA-N
XLogP8.75
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.06
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile
CID 153386752
ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile
CID 153386587
4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386622
4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386627
4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 172708574
4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386501
3-fluoro-4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 153386847
4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
CID 157193677
4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-(4-cyanobut-1-ynyl)-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-2,4-dimethyl-5-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-[3-(oxan-4-yl)propyl]pyrrol-1-yl]benzonitrile
CID 158290739
4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386811
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
1-[2-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-2-ethyl-5-methylpyrrolidine-2-carboxylic acid
CID 153386767

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile (CID 158283444) is 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile is CSCC/C=C/c1cc(C(C)=O)c(C)n1-c1ccc(C#N)cc1.CSCCCCc1cc(C(=O)CN2C3CCC2[C@H](O)C3)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile?
The InChIKey is GKMDSQWXHPRGFH-UBXRTYMZSA-N. The full InChI is InChI=1S/C25H31N3O2S.C19H20N2OS/c1-17-22(25(30)16-27-20-10-11-23(27)24(29)14-20)13-21(5-3-4-12-31-2)28(17)19-8-6-18(15-26)7-9-19;1-14-19(15(2)22)12-18(6-4-5-11-23-3)21(14)17-9-7-16(13-20)8-10-17/h6-9,13,20,23-24,29H,3-5,10-12,14,16H2,1-2H3;4,6-10,12H,5,11H2,1-3H3/b;6-4+/t20?,23?,24-;/m1./s1.
What are the key properties of 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile?
4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile has a molecular weight of 762.06 g/mol, XLogP of 8.75, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-2-methyl-5-[(E)-4-methylsulfanylbut-1-enyl]pyrrol-1-yl]benzonitrile;4-[3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(4-methylsulfanylbutyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 158283444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).