iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C23H27IN4O4 — CID 178161350

About iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate

iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 178161350) has the molecular formula C23H27IN4O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 178161350
• Molecular Formula: C23H27IN4O4
• Molecular Weight: 550.40 g/mol
• Exact Mass: 550.11
• IUPAC Name: iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CC4(CCN(C(=O)OCI)CC4)C3)cc21
• InChI: InChI=1S/C23H27IN4O4/c1-27-18-10-14(2-3-16(18)20(26-27)17-4-5-19(29)25-21(17)30)15-11-23(12-15)6-8-28(9-7-23)22(31)32-13-24/h2-3,10,15,17H,4-9,11-13H2,1H3,(H,25,29,30)
• InChIKey: JSJFSIOZGTXFBU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 178161350) is iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CC4(CCN(C(=O)OCI)CC4)C3)cc21.

What is the InChIKey of iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is JSJFSIOZGTXFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IN4O4/c1-27-18-10-14(2-3-16(18)20(26-27)17-4-5-19(29)25-21(17)30)15-11-23(12-15)6-8-28(9-7-23)22(31)32-13-24/h2-3,10,15,17H,4-9,11-13H2,1H3,(H,25,29,30).

What are the key properties of iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 550.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iodomethyl 2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 178161350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).