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

C21H20N6O3 — CID 91810397

IUPAC2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide
SMILESO=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cccnc2)nn1
InChIInChI=1S/C21H20N6O3/c28-18(23-17-8-7-16(24-25-17)13-3-1-9-22-11-13)12-26-10-2-4-15-19(26)21(30)27(20(15)29)14-5-6-14/h1,3,7-9,11,14H,2,4-6,10,12H2,(H,23,25,28)
InChIKeyLJDCIVDNJQNMRY-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.36
Rot. Bonds5

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

2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide (PubChem CID 91810397) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide.

Molecular Properties

Compound Name2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide
PubChem CID91810397
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide
SMILESO=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cccnc2)nn1
InChIInChI=1S/C21H20N6O3/c28-18(23-17-8-7-16(24-25-17)13-3-1-9-22-11-13)12-26-10-2-4-15-19(26)21(30)27(20(15)29)14-5-6-14/h1,3,7-9,11,14H,2,4-6,10,12H2,(H,23,25,28)
InChIKeyLJDCIVDNJQNMRY-UHFFFAOYSA-N
XLogP1.36
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide?
The IUPAC name of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide (CID 91810397) is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide.
What is the SMILES notation for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide?
The canonical SMILES for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide is O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cccnc2)nn1.
What is the InChIKey of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide?
The InChIKey is LJDCIVDNJQNMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c28-18(23-17-8-7-16(24-25-17)13-3-1-9-22-11-13)12-26-10-2-4-15-19(26)21(30)27(20(15)29)14-5-6-14/h1,3,7-9,11,14H,2,4-6,10,12H2,(H,23,25,28).
What are the key properties of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide?
2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide has a molecular weight of 404.43 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-pyridin-3-ylpyridazin-3-yl)acetamide is sourced from PubChem (CID 91810397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).