2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide

C20H22N6O3 — CID 122321189

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide (PubChem CID 122321189) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide
• PubChem CID: 122321189
• Molecular Formula: C20H22N6O3
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.18
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide
• SMILES: O=C(CN1C(=O)c2ccccc2C1=O)NCCNc1cc(N2CCCC2)cnn1
• InChI: InChI=1S/C20H22N6O3/c27-18(13-26-19(28)15-5-1-2-6-16(15)20(26)29)22-8-7-21-17-11-14(12-23-24-17)25-9-3-4-10-25/h1-2,5-6,11-12H,3-4,7-10,13H2,(H,21,24)(H,22,27)
• InChIKey: BBSJRZZHOXUYJY-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide (CID 122321189) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide is O=C(CN1C(=O)c2ccccc2C1=O)NCCNc1cc(N2CCCC2)cnn1.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide?

The InChIKey is BBSJRZZHOXUYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c27-18(13-26-19(28)15-5-1-2-6-16(15)20(26)29)22-8-7-21-17-11-14(12-23-24-17)25-9-3-4-10-25/h1-2,5-6,11-12H,3-4,7-10,13H2,(H,21,24)(H,22,27).

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide?

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide has a molecular weight of 394.44 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide is sourced from PubChem (CID 122321189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).