2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone

C26H26N4O — CID 147155826

IUPAC2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
SMILESCn1cncc1-c1ccc2cnc(CC(=O)c3cccc(CN4CCCC4)c3)cc2c1
InChIInChI=1S/C26H26N4O/c1-29-18-27-16-25(29)20-7-8-22-15-28-24(13-23(22)12-20)14-26(31)21-6-4-5-19(11-21)17-30-9-2-3-10-30/h4-8,11-13,15-16,18H,2-3,9-10,14,17H2,1H3
InChIKeyBUWNDLGBZOHWPR-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.66
Rot. Bonds6

About 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone (PubChem CID 147155826) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
PubChem CID147155826
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
SMILESCn1cncc1-c1ccc2cnc(CC(=O)c3cccc(CN4CCCC4)c3)cc2c1
InChIInChI=1S/C26H26N4O/c1-29-18-27-16-25(29)20-7-8-22-15-28-24(13-23(22)12-20)14-26(31)21-6-4-5-19(11-21)17-30-9-2-3-10-30/h4-8,11-13,15-16,18H,2-3,9-10,14,17H2,1H3
InChIKeyBUWNDLGBZOHWPR-UHFFFAOYSA-N
XLogP4.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone 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

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 149080045
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147352426
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147308909
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 149088462
1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147204772
1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one
CID 153087123
1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylmorpholin-4-yl]propan-2-one
CID 147038523
1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 153123482
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone
CID 152989375
2-[6-(3-methylimidazol-4-yl)-2,7-naphthyridin-3-yl]-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethanone
CID 147770865
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 147887718

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone?
The IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone (CID 147155826) is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone?
The canonical SMILES for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone is Cn1cncc1-c1ccc2cnc(CC(=O)c3cccc(CN4CCCC4)c3)cc2c1.
What is the InChIKey of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone?
The InChIKey is BUWNDLGBZOHWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-29-18-27-16-25(29)20-7-8-22-15-28-24(13-23(22)12-20)14-26(31)21-6-4-5-19(11-21)17-30-9-2-3-10-30/h4-8,11-13,15-16,18H,2-3,9-10,14,17H2,1H3.
What are the key properties of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone?
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone has a molecular weight of 410.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 147155826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).