5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one

C26H20N4O2 — CID 71149359

IUPAC5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C1c2c(cccc2-c2ccc3[nH]c(=O)[nH]c3c2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C26H20N4O2/c31-25-24-18(5-3-6-20(24)17-9-11-22-23(14-17)29-26(32)28-22)15-30(25)13-12-19-10-8-16-4-1-2-7-21(16)27-19/h1-11,14H,12-13,15H2,(H2,28,29,32)
InChIKeyCTIUVBRGOQBSJI-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.27
Rot. Bonds4

About 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one

5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 71149359) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID71149359
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C1c2c(cccc2-c2ccc3[nH]c(=O)[nH]c3c2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C26H20N4O2/c31-25-24-18(5-3-6-20(24)17-9-11-22-23(14-17)29-26(32)28-22)15-30(25)13-12-19-10-8-16-4-1-2-7-21(16)27-19/h1-11,14H,12-13,15H2,(H2,28,29,32)
InChIKeyCTIUVBRGOQBSJI-UHFFFAOYSA-N
XLogP4.27
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

7-(2,3-dihydro-1H-indol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 141362065
7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149628
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71499204
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-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149889
7-quinolin-5-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149739
7-(3-fluoro-5-methoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149822
7-(5-methyl-2-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149153
7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149516
6-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 136618015
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 89314281

Frequently Asked Questions

What is the IUPAC name of 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one (CID 71149359) is 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one is O=C1c2c(cccc2-c2ccc3[nH]c(=O)[nH]c3c2)CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CTIUVBRGOQBSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c31-25-24-18(5-3-6-20(24)17-9-11-22-23(14-17)29-26(32)28-22)15-30(25)13-12-19-10-8-16-4-1-2-7-21(16)27-19/h1-11,14H,12-13,15H2,(H2,28,29,32).
What are the key properties of 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one?
5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 420.47 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 71149359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).