7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one

C28H21N3O — CID 71149889

IUPAC7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-c2cncc3ccccc23)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C28H21N3O/c32-28-27-21(8-5-10-24(27)25-17-29-16-20-7-1-3-9-23(20)25)18-31(28)15-14-22-13-12-19-6-2-4-11-26(19)30-22/h1-13,16-17H,14-15,18H2
InChIKeyLEPSNYQXWIKLGC-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.65
Rot. Bonds4

About 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one

7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one (PubChem CID 71149889) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
PubChem CID71149889
Molecular FormulaC28H21N3O
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Name7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-c2cncc3ccccc23)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C28H21N3O/c32-28-27-21(8-5-10-24(27)25-17-29-16-20-7-1-3-9-23(20)25)18-31(28)15-14-22-13-12-19-6-2-4-11-26(19)30-22/h1-13,16-17H,14-15,18H2
InChIKeyLEPSNYQXWIKLGC-UHFFFAOYSA-N
XLogP5.65
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one (CID 71149889) is 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one is O=C1c2c(cccc2-c2cncc3ccccc23)CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The InChIKey is LEPSNYQXWIKLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O/c32-28-27-21(8-5-10-24(27)25-17-29-16-20-7-1-3-9-23(20)25)18-31(28)15-14-22-13-12-19-6-2-4-11-26(19)30-22/h1-13,16-17H,14-15,18H2.
What are the key properties of 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one has a molecular weight of 415.50 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 71149889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).