3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one

C21H19N3O — CID 20855040

IUPAC3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESCc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1C
InChIInChI=1S/C21H19N3O/c1-14-9-10-16(12-15(14)2)23-20-18-7-3-4-8-19(18)21(25)24(20)17-6-5-11-22-13-17/h3-13,20,23H,1-2H3
InChIKeyMLIJIQWDSCVXHY-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.47
Rot. Bonds3

About 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one

3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 20855040) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
PubChem CID20855040
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESCc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1C
InChIInChI=1S/C21H19N3O/c1-14-9-10-16(12-15(14)2)23-20-18-7-3-4-8-19(18)21(25)24(20)17-6-5-11-22-13-17/h3-13,20,23H,1-2H3
InChIKeyMLIJIQWDSCVXHY-UHFFFAOYSA-N
XLogP4.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one (CID 20855040) is 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one is Cc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is MLIJIQWDSCVXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-14-9-10-16(12-15(14)2)23-20-18-7-3-4-8-19(18)21(25)24(20)17-6-5-11-22-13-17/h3-13,20,23H,1-2H3.
What are the key properties of 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 329.40 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 20855040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).