N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C25H26N4O — CID 9248261

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCc3ccccc3C2)n(Cc2ccccc2)c1C
InChIInChI=1S/C25H26N4O/c1-18-19(2)29(15-20-8-4-3-5-9-20)25(23(18)14-26)27-24(30)17-28-13-12-21-10-6-7-11-22(21)16-28/h3-11H,12-13,15-17H2,1-2H3,(H,27,30)
InChIKeyXYGOAWYUHBHSSZ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.02
Rot. Bonds5

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 9248261) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID9248261
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCc3ccccc3C2)n(Cc2ccccc2)c1C
InChIInChI=1S/C25H26N4O/c1-18-19(2)29(15-20-8-4-3-5-9-20)25(23(18)14-26)27-24(30)17-28-13-12-21-10-6-7-11-22(21)16-28/h3-11H,12-13,15-17H2,1-2H3,(H,27,30)
InChIKeyXYGOAWYUHBHSSZ-UHFFFAOYSA-N
XLogP4.02
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide with MolForge

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Related Compounds

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
ethyl 4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 9431071
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 35800746
2-[4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 24507362
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682362
2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 24506718
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 52727964
1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 37181607
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 24521100
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 9275141

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 9248261) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is Cc1c(C#N)c(NC(=O)CN2CCc3ccccc3C2)n(Cc2ccccc2)c1C.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is XYGOAWYUHBHSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-18-19(2)29(15-20-8-4-3-5-9-20)25(23(18)14-26)27-24(30)17-28-13-12-21-10-6-7-11-22(21)16-28/h3-11H,12-13,15-17H2,1-2H3,(H,27,30).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 398.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 9248261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).