6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

C22H21N3O3 — CID 3241967

IUPAC6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C22H21N3O3/c1-27-16-10-11-18(19(13-16)28-2)24-21-20-17(9-6-12-23-20)22(26)25(21)14-15-7-4-3-5-8-15/h3-13,21,24H,14H2,1-2H3
InChIKeyRXTSILZPGRKFDP-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.87
Rot. Bonds6

About 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3241967) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3241967
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C22H21N3O3/c1-27-16-10-11-18(19(13-16)28-2)24-21-20-17(9-6-12-23-20)22(26)25(21)14-15-7-4-3-5-8-15/h3-13,21,24H,14H2,1-2H3
InChIKeyRXTSILZPGRKFDP-UHFFFAOYSA-N
XLogP3.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
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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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3241967) is 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)c(OC)c1.
What is the InChIKey of 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RXTSILZPGRKFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-16-10-11-18(19(13-16)28-2)24-21-20-17(9-6-12-23-20)22(26)25(21)14-15-7-4-3-5-8-15/h3-13,21,24H,14H2,1-2H3.
What are the key properties of 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 375.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7-(2,4-dimethoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3241967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).