propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate

C22H23IN2O6 — CID 126413139

About propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate

propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126413139) has the molecular formula C22H23IN2O6 and a molecular weight of 538.34 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 126413139
• Molecular Formula: C22H23IN2O6
• Molecular Weight: 538.34 g/mol
• Exact Mass: 538.06
• IUPAC Name: propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate
• SMILES: COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCC(=O)OC(C)C
• InChI: InChI=1S/C22H23IN2O6/c1-11(2)31-17(26)10-30-20-15(23)6-12(7-16(20)29-3)9-24-25-21(27)18-13-4-5-14(8-13)19(18)22(25)28/h4-7,9,11,13-14,18-19H,8,10H2,1-3H3/t13-,14-,18-,19+/m0/s1
• InChIKey: ZIKWKBJJZHEGDS-KODHJQJWSA-N
• XLogP: 2.77
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.34
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126413139) is propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate is COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate?

The InChIKey is ZIKWKBJJZHEGDS-KODHJQJWSA-N. The full InChI is InChI=1S/C22H23IN2O6/c1-11(2)31-17(26)10-30-20-15(23)6-12(7-16(20)29-3)9-24-25-21(27)18-13-4-5-14(8-13)19(18)22(25)28/h4-7,9,11,13-14,18-19H,8,10H2,1-3H3/t13-,14-,18-,19+/m0/s1.

What are the key properties of propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate?

propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 538.34 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126413139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).