2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one

C23H22ClN3O — CID 70948018

IUPAC2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one
SMILESCc1cccc(CCN2Cc3cccc(NCc4ccncc4)c3C2=O)c1Cl
InChIInChI=1S/C23H22ClN3O/c1-16-4-2-5-18(22(16)24)10-13-27-15-19-6-3-7-20(21(19)23(27)28)26-14-17-8-11-25-12-9-17/h2-9,11-12,26H,10,13-15H2,1H3
InChIKeyRPJRRKBMAIYAAA-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.85
Rot. Bonds6

About 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one

2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one (PubChem CID 70948018) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one
PubChem CID70948018
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one
SMILESCc1cccc(CCN2Cc3cccc(NCc4ccncc4)c3C2=O)c1Cl
InChIInChI=1S/C23H22ClN3O/c1-16-4-2-5-18(22(16)24)10-13-27-15-19-6-3-7-20(21(19)23(27)28)26-14-17-8-11-25-12-9-17/h2-9,11-12,26H,10,13-15H2,1H3
InChIKeyRPJRRKBMAIYAAA-UHFFFAOYSA-N
XLogP4.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one?
The IUPAC name of 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one (CID 70948018) is 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one is Cc1cccc(CCN2Cc3cccc(NCc4ccncc4)c3C2=O)c1Cl.
What is the InChIKey of 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one?
The InChIKey is RPJRRKBMAIYAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c1-16-4-2-5-18(22(16)24)10-13-27-15-19-6-3-7-20(21(19)23(27)28)26-14-17-8-11-25-12-9-17/h2-9,11-12,26H,10,13-15H2,1H3.
What are the key properties of 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one?
2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one has a molecular weight of 391.90 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-3-methylphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one is sourced from PubChem (CID 70948018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).