4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one

C26H22N2O3 — CID 90286188

IUPAC4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]cc(-c3ccc(CC(=O)N4Cc5ccccc5C4)cc3)c2c1
InChIInChI=1S/C26H22N2O3/c1-31-21-10-11-22-23(13-21)24(14-27-26(22)30)18-8-6-17(7-9-18)12-25(29)28-15-19-4-2-3-5-20(19)16-28/h2-11,13-14H,12,15-16H2,1H3,(H,27,30)
InChIKeyXAQLAXKBXJSSCA-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.29
Rot. Bonds4

About 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one

4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one (PubChem CID 90286188) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one
PubChem CID90286188
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]cc(-c3ccc(CC(=O)N4Cc5ccccc5C4)cc3)c2c1
InChIInChI=1S/C26H22N2O3/c1-31-21-10-11-22-23(13-21)24(14-27-26(22)30)18-8-6-17(7-9-18)12-25(29)28-15-19-4-2-3-5-20(19)16-28/h2-11,13-14H,12,15-16H2,1H3,(H,27,30)
InChIKeyXAQLAXKBXJSSCA-UHFFFAOYSA-N
XLogP4.29
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one 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

N-[4-(6-methoxy-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 134369296
N-[4-(6-methyl-1-oxo-2H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 134368549
[1-[2-[4-(1-oxo-2H-isoquinolin-4-yl)phenyl]acetyl]-2,3-dihydroindol-6-yl] hypofluorite
CID 144672589
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
2-(4-methoxyphenyl)-1-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750590
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107028038
2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204619
methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
2-(4-methoxyphenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 134788121
4-bromo-2H-isoquinolin-1-one;1-(1,3-dihydroisoindol-2-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-fluorophenyl]-2H-isoquinolin-1-one;methane
CID 162099613
2-(3-methoxyphenyl)-1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone
CID 112535627

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one (CID 90286188) is 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one is COc1ccc2c(=O)[nH]cc(-c3ccc(CC(=O)N4Cc5ccccc5C4)cc3)c2c1.
What is the InChIKey of 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one?
The InChIKey is XAQLAXKBXJSSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-31-21-10-11-22-23(13-21)24(14-27-26(22)30)18-8-6-17(7-9-18)12-25(29)28-15-19-4-2-3-5-20(19)16-28/h2-11,13-14H,12,15-16H2,1H3,(H,27,30).
What are the key properties of 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one?
4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 410.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenyl]-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 90286188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).