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

C23H19N5O3 — CID 118174197

IUPAC2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide
SMILESO=C(CN1CCCC2=C1C(=O)N(C1=CC=C1)C2=O)Nc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C23H19N5O3/c29-20(24-19-12-11-18(25-26-19)15-6-2-1-3-7-15)14-27-13-5-10-17-21(27)23(31)28(22(17)30)16-8-4-9-16/h1-4,6-9,11-12H,5,10,13-14H2,(H,24,26,29)
InChIKeyJLKVFAUSLHQDJS-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.25
Rot. Bonds5

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

2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide (PubChem CID 118174197) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide.

Molecular Properties

Compound Name2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide
PubChem CID118174197
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide
SMILESO=C(CN1CCCC2=C1C(=O)N(C1=CC=C1)C2=O)Nc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C23H19N5O3/c29-20(24-19-12-11-18(25-26-19)15-6-2-1-3-7-15)14-27-13-5-10-17-21(27)23(31)28(22(17)30)16-8-4-9-16/h1-4,6-9,11-12H,5,10,13-14H2,(H,24,26,29)
InChIKeyJLKVFAUSLHQDJS-UHFFFAOYSA-N
XLogP2.25
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide?
The IUPAC name of 2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide (CID 118174197) is 2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide.
What is the SMILES notation for 2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide?
The canonical SMILES for 2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide is O=C(CN1CCCC2=C1C(=O)N(C1=CC=C1)C2=O)Nc1ccc(-c2ccccc2)nn1.
What is the InChIKey of 2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide?
The InChIKey is JLKVFAUSLHQDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c29-20(24-19-12-11-18(25-26-19)15-6-2-1-3-7-15)14-27-13-5-10-17-21(27)23(31)28(22(17)30)16-8-4-9-16/h1-4,6-9,11-12H,5,10,13-14H2,(H,24,26,29).
What are the key properties of 2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide?
2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide has a molecular weight of 413.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclobutadienyl)-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(6-phenylpyridazin-3-yl)acetamide is sourced from PubChem (CID 118174197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).