methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate

C22H19N3O3 — CID 46359773

IUPACmethyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1c2ncccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H19N3O3/c1-28-22(27)16-10-5-6-12-18(16)24-20-19-17(11-7-13-23-19)21(26)25(20)14-15-8-3-2-4-9-15/h2-13,20,24H,14H2,1H3
InChIKeyNHZOOYJJZAIDIY-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.63
Rot. Bonds5

About methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate

methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate (PubChem CID 46359773) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate
PubChem CID46359773
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Namemethyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1c2ncccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H19N3O3/c1-28-22(27)16-10-5-6-12-18(16)24-20-19-17(11-7-13-23-19)21(26)25(20)14-15-8-3-2-4-9-15/h2-13,20,24H,14H2,1H3
InChIKeyNHZOOYJJZAIDIY-UHFFFAOYSA-N
XLogP3.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate 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 methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate?
The IUPAC name of methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate (CID 46359773) is methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate is COC(=O)c1ccccc1NC1c2ncccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate?
The InChIKey is NHZOOYJJZAIDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-28-22(27)16-10-5-6-12-18(16)24-20-19-17(11-7-13-23-19)21(26)25(20)14-15-8-3-2-4-9-15/h2-13,20,24H,14H2,1H3.
What are the key properties of methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate?
methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate has a molecular weight of 373.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate is sourced from PubChem (CID 46359773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).