2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide

C21H20N4O3 — CID 118174114

IUPAC2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide
SMILESCN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3cccnc3)cc1)CCC2
InChIInChI=1S/C21H20N4O3/c1-24-20(27)17-5-3-11-25(19(17)21(24)28)13-18(26)23-16-8-6-14(7-9-16)15-4-2-10-22-12-15/h2,4,6-10,12H,3,5,11,13H2,1H3,(H,23,26)
InChIKeyKPGRLIZBHYVATJ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.04
Rot. Bonds4

About 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide

2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide (PubChem CID 118174114) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide
PubChem CID118174114
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide
SMILESCN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3cccnc3)cc1)CCC2
InChIInChI=1S/C21H20N4O3/c1-24-20(27)17-5-3-11-25(19(17)21(24)28)13-18(26)23-16-8-6-14(7-9-16)15-4-2-10-22-12-15/h2,4,6-10,12H,3,5,11,13H2,1H3,(H,23,26)
InChIKeyKPGRLIZBHYVATJ-UHFFFAOYSA-N
XLogP2.04
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide?
The IUPAC name of 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide (CID 118174114) is 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide.
What is the SMILES notation for 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide?
The canonical SMILES for 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide is CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3cccnc3)cc1)CCC2.
What is the InChIKey of 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide?
The InChIKey is KPGRLIZBHYVATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-24-20(27)17-5-3-11-25(19(17)21(24)28)13-18(26)23-16-8-6-14(7-9-16)15-4-2-10-22-12-15/h2,4,6-10,12H,3,5,11,13H2,1H3,(H,23,26).
What are the key properties of 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide?
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide has a molecular weight of 376.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide is sourced from PubChem (CID 118174114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).