benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate

C25H28INO3 — CID 66960845

About benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate

benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate (PubChem CID 66960845) has the molecular formula C25H28INO3 and a molecular weight of 517.41 g/mol. Its IUPAC name is benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
• PubChem CID: 66960845
• Molecular Formula: C25H28INO3
• Molecular Weight: 517.41 g/mol
• Exact Mass: 517.11
• IUPAC Name: benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
• SMILES: COc1cc2c(cc1I)C[C@@H]1[C@@H]3CCCC[C@]23CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H28INO3/c1-29-23-15-20-18(13-21(23)26)14-22-19-9-5-6-10-25(19,20)11-12-27(22)24(28)30-16-17-7-3-2-4-8-17/h2-4,7-8,13,15,19,22H,5-6,9-12,14,16H2,1H3/t19-,22+,25+/m0/s1
• InChIKey: ALXJMNWUXBRURE-UWUFEASWSA-N
• XLogP: 5.70
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

The IUPAC name of benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate (CID 66960845) is benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate.

What is the SMILES notation for benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

The canonical SMILES for benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate is COc1cc2c(cc1I)C[C@@H]1[C@@H]3CCCC[C@]23CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

The InChIKey is ALXJMNWUXBRURE-UWUFEASWSA-N. The full InChI is InChI=1S/C25H28INO3/c1-29-23-15-20-18(13-21(23)26)14-22-19-9-5-6-10-25(19,20)11-12-27(22)24(28)30-16-17-7-3-2-4-8-17/h2-4,7-8,13,15,19,22H,5-6,9-12,14,16H2,1H3/t19-,22+,25+/m0/s1.

What are the key properties of benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate has a molecular weight of 517.41 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate is sourced from PubChem (CID 66960845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).