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

C21H19N3O3 — CID 20854992

IUPAC3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one
SMILESCOc1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)c(OC)c1
InChIInChI=1S/C21H19N3O3/c1-26-14-10-11-17(18(13-14)27-2)23-20-15-7-3-4-8-16(15)21(25)24(20)19-9-5-6-12-22-19/h3-13,20,23H,1-2H3
InChIKeyNLBVAHNBMKOKKF-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.87
Rot. Bonds5

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

3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one (PubChem CID 20854992) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one
PubChem CID20854992
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one
SMILESCOc1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)c(OC)c1
InChIInChI=1S/C21H19N3O3/c1-26-14-10-11-17(18(13-14)27-2)23-20-15-7-3-4-8-16(15)21(25)24(20)19-9-5-6-12-22-19/h3-13,20,23H,1-2H3
InChIKeyNLBVAHNBMKOKKF-UHFFFAOYSA-N
XLogP3.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.87
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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Related Compounds

(7R)-7-(2,4-dimethoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714585
7-(2,4-dimethoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910356
(7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713849
3-anilino-2-pyridin-2-yl-3H-isoindol-1-one
CID 20854974
(7S)-6-(2,5-dimethoxyphenyl)-7-(2-ethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714039
3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
CID 20855254
N,N-diethyl-4-[(3-oxo-2-pyridin-2-yl-1H-isoindol-1-yl)amino]benzenesulfonamide
CID 20854985
2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866677
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818
(2R)-2-(4-methoxyphenyl)-3-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 686642
2-(5-chloro-2-pyridinyl)-3-(2,3-dimethylanilino)-3H-isoindol-1-one
CID 20866680
7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582172

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one?
The IUPAC name of 3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one (CID 20854992) is 3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one?
The canonical SMILES for 3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one is COc1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one?
The InChIKey is NLBVAHNBMKOKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-26-14-10-11-17(18(13-14)27-2)23-20-15-7-3-4-8-16(15)21(25)24(20)19-9-5-6-12-22-19/h3-13,20,23H,1-2H3.
What are the key properties of 3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one?
3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one has a molecular weight of 361.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 20854992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).