7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one

C26H20N2O3 — CID 71149628

IUPAC7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-c2ccc3c(c2)OCO3)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C26H20N2O3/c29-26-25-19(5-3-6-21(25)18-9-11-23-24(14-18)31-16-30-23)15-28(26)13-12-20-10-8-17-4-1-2-7-22(17)27-20/h1-11,14H,12-13,15-16H2
InChIKeyHJGSSKXSWUUAFO-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.83
Rot. Bonds4

About 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one

7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one (PubChem CID 71149628) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
PubChem CID71149628
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-c2ccc3c(c2)OCO3)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C26H20N2O3/c29-26-25-19(5-3-6-21(25)18-9-11-23-24(14-18)31-16-30-23)15-28(26)13-12-20-10-8-17-4-1-2-7-22(17)27-20/h1-11,14H,12-13,15-16H2
InChIKeyHJGSSKXSWUUAFO-UHFFFAOYSA-N
XLogP4.83
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 71149359
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71499204
7-(2,3-dihydro-1H-indol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 141362065
7-(6-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149812
7-(2-methoxypyrimidin-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149254
7-morpholin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149442
7-(3-fluoro-5-methoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149822
7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149516
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 89314281
6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 136618015
7-piperazin-1-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149578
7-(4-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71150097

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one (CID 71149628) is 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one is O=C1c2c(cccc2-c2ccc3c(c2)OCO3)CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The InChIKey is HJGSSKXSWUUAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c29-26-25-19(5-3-6-21(25)18-9-11-23-24(14-18)31-16-30-23)15-28(26)13-12-20-10-8-17-4-1-2-7-22(17)27-20/h1-11,14H,12-13,15-16H2.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one has a molecular weight of 408.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 71149628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).