3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one

C22H20ClN3O3 — CID 5308379

IUPAC3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCOc1cc(OC)c(NC2c3ccccc3C(=O)N2c2cc(C)ccn2)cc1Cl
InChIInChI=1S/C22H20ClN3O3/c1-13-8-9-24-20(10-13)26-21(14-6-4-5-7-15(14)22(26)27)25-17-11-16(23)18(28-2)12-19(17)29-3/h4-12,21,25H,1-3H3
InChIKeyQDECIZSMGKDTLE-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.83
Rot. Bonds5

About 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one

3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one (PubChem CID 5308379) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one
PubChem CID5308379
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCOc1cc(OC)c(NC2c3ccccc3C(=O)N2c2cc(C)ccn2)cc1Cl
InChIInChI=1S/C22H20ClN3O3/c1-13-8-9-24-20(10-13)26-21(14-6-4-5-7-15(14)22(26)27)25-17-11-16(23)18(28-2)12-19(17)29-3/h4-12,21,25H,1-3H3
InChIKeyQDECIZSMGKDTLE-UHFFFAOYSA-N
XLogP4.83
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one (CID 5308379) is 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one is COc1cc(OC)c(NC2c3ccccc3C(=O)N2c2cc(C)ccn2)cc1Cl.
What is the InChIKey of 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
The InChIKey is QDECIZSMGKDTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-13-8-9-24-20(10-13)26-21(14-6-4-5-7-15(14)22(26)27)25-17-11-16(23)18(28-2)12-19(17)29-3/h4-12,21,25H,1-3H3.
What are the key properties of 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one?
3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one has a molecular weight of 409.87 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dimethoxyanilino)-2-(4-methyl-2-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 5308379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).