2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid

C34H29IN4O3 — CID 122588764

About 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid

2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid (PubChem CID 122588764) has the molecular formula C34H29IN4O3 and a molecular weight of 668.54 g/mol. Its IUPAC name is 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid
• PubChem CID: 122588764
• Molecular Formula: C34H29IN4O3
• Molecular Weight: 668.54 g/mol
• Exact Mass: 668.13
• IUPAC Name: 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid
• SMILES: O=C(O)N1CCC2(CCN(c3ccc4c(c3)c(I)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1
• InChI: InChI=1S/C34H29IN4O3/c35-30-28-22-27(38-21-19-33(31(38)40)18-20-37(23-33)32(41)42)16-17-29(28)39(36-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-17,22H,18-21,23H2,(H,41,42)
• InChIKey: DOGFHVZPGICUGW-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid?

The IUPAC name of 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid (CID 122588764) is 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid.

What is the SMILES notation for 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid?

The canonical SMILES for 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid is O=C(O)N1CCC2(CCN(c3ccc4c(c3)c(I)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C1.

What is the InChIKey of 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid?

The InChIKey is DOGFHVZPGICUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29IN4O3/c35-30-28-22-27(38-21-19-33(31(38)40)18-20-37(23-33)32(41)42)16-17-29(28)39(36-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-17,22H,18-21,23H2,(H,41,42).

What are the key properties of 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid?

2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid has a molecular weight of 668.54 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid is sourced from PubChem (CID 122588764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).