1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C25H34N2O3 — CID 110655127

IUPAC1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(CC(=O)c1cc(C)n(C3CCCCC3)c1C)CC2
InChIInChI=1S/C25H34N2O3/c1-17-12-22(18(2)27(17)21-8-6-5-7-9-21)23(28)16-26-11-10-19-13-24(29-3)25(30-4)14-20(19)15-26/h12-14,21H,5-11,15-16H2,1-4H3
InChIKeyOOEOWFXEFVJUJQ-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.87
Rot. Bonds6

About 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 110655127) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID110655127
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(CC(=O)c1cc(C)n(C3CCCCC3)c1C)CC2
InChIInChI=1S/C25H34N2O3/c1-17-12-22(18(2)27(17)21-8-6-5-7-9-21)23(28)16-26-11-10-19-13-24(29-3)25(30-4)14-20(19)15-26/h12-14,21H,5-11,15-16H2,1-4H3
InChIKeyOOEOWFXEFVJUJQ-UHFFFAOYSA-N
XLogP4.87
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654045
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 110659214
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2,3-dihydroindol-1-yl)ethanone
CID 110655143
1-cyclopentyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethylimidazole-2-thione
CID 9236539
4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110659261
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
2-(4-benzoylpiperazin-1-yl)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659197
1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110659186
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
N-(cyclopentylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760393
4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 110659262
1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110659195

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 110655127) is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(CC(=O)c1cc(C)n(C3CCCCC3)c1C)CC2.
What is the InChIKey of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is OOEOWFXEFVJUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-17-12-22(18(2)27(17)21-8-6-5-7-9-21)23(28)16-26-11-10-19-13-24(29-3)25(30-4)14-20(19)15-26/h12-14,21H,5-11,15-16H2,1-4H3.
What are the key properties of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 410.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 110655127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).