7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one

C27H24N2O3 — CID 71149516

IUPAC7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
SMILESCOc1cccc(-c2cccc3c2C(=O)N(CCc2ccc4ccccc4n2)C3)c1OC
InChIInChI=1S/C27H24N2O3/c1-31-24-12-6-10-22(26(24)32-2)21-9-5-8-19-17-29(27(30)25(19)21)16-15-20-14-13-18-7-3-4-11-23(18)28-20/h3-14H,15-17H2,1-2H3
InChIKeyZNVCWLIEGFQDPC-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.12
Rot. Bonds6

About 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one

7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one (PubChem CID 71149516) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
PubChem CID71149516
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
SMILESCOc1cccc(-c2cccc3c2C(=O)N(CCc2ccc4ccccc4n2)C3)c1OC
InChIInChI=1S/C27H24N2O3/c1-31-24-12-6-10-22(26(24)32-2)21-9-5-8-19-17-29(27(30)25(19)21)16-15-20-14-13-18-7-3-4-11-23(18)28-20/h3-14H,15-17H2,1-2H3
InChIKeyZNVCWLIEGFQDPC-UHFFFAOYSA-N
XLogP5.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one (CID 71149516) is 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one is COc1cccc(-c2cccc3c2C(=O)N(CCc2ccc4ccccc4n2)C3)c1OC.
What is the InChIKey of 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
The InChIKey is ZNVCWLIEGFQDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-31-24-12-6-10-22(26(24)32-2)21-9-5-8-19-17-29(27(30)25(19)21)16-15-20-14-13-18-7-3-4-11-23(18)28-20/h3-14H,15-17H2,1-2H3.
What are the key properties of 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one?
7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one has a molecular weight of 424.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 71149516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).