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

C22H22N6O3 — CID 118183158

IUPAC2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(5-methyl-6-pyridin-3-ylpyridazin-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCC3=C2C(=O)N(C2CC2)C3=O)nnc1-c1cccnc1
InChIInChI=1S/C22H22N6O3/c1-13-10-17(25-26-19(13)14-4-2-8-23-11-14)24-18(29)12-27-9-3-5-16-20(27)22(31)28(21(16)30)15-6-7-15/h2,4,8,10-11,15H,3,5-7,9,12H2,1H3,(H,24,25,29)
InChIKeyXKJYYRKOHXMTOP-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.67
Rot. Bonds5

About 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(5-methyl-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-(5-methyl-6-pyridin-3-ylpyridazin-3-yl)acetamide (PubChem CID 118183158) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(5-methyl-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-(5-methyl-6-pyridin-3-ylpyridazin-3-yl)acetamide
PubChem CID118183158
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(5-methyl-6-pyridin-3-ylpyridazin-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCC3=C2C(=O)N(C2CC2)C3=O)nnc1-c1cccnc1
InChIInChI=1S/C22H22N6O3/c1-13-10-17(25-26-19(13)14-4-2-8-23-11-14)24-18(29)12-27-9-3-5-16-20(27)22(31)28(21(16)30)15-6-7-15/h2,4,8,10-11,15H,3,5-7,9,12H2,1H3,(H,24,25,29)
InChIKeyXKJYYRKOHXMTOP-UHFFFAOYSA-N
XLogP1.67
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.67
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-(5-methyl-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-(5-methyl-6-pyridin-3-ylpyridazin-3-yl)acetamide (CID 118183158) is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(5-methyl-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-(5-methyl-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-(5-methyl-6-pyridin-3-ylpyridazin-3-yl)acetamide is Cc1cc(NC(=O)CN2CCCC3=C2C(=O)N(C2CC2)C3=O)nnc1-c1cccnc1.
What is the InChIKey of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(5-methyl-6-pyridin-3-ylpyridazin-3-yl)acetamide?
The InChIKey is XKJYYRKOHXMTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-10-17(25-26-19(13)14-4-2-8-23-11-14)24-18(29)12-27-9-3-5-16-20(27)22(31)28(21(16)30)15-6-7-15/h2,4,8,10-11,15H,3,5-7,9,12H2,1H3,(H,24,25,29).
What are the key properties of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(5-methyl-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-(5-methyl-6-pyridin-3-ylpyridazin-3-yl)acetamide has a molecular weight of 418.46 g/mol, XLogP of 1.67, 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-(5-methyl-6-pyridin-3-ylpyridazin-3-yl)acetamide is sourced from PubChem (CID 118183158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).