(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C26H31IN2O5 — CID 98496460

About (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 98496460) has the molecular formula C26H31IN2O5 and a molecular weight of 578.45 g/mol. Its IUPAC name is (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 98496460
• Molecular Formula: C26H31IN2O5
• Molecular Weight: 578.45 g/mol
• Exact Mass: 578.13
• IUPAC Name: (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC
• InChI: InChI=1S/C26H31IN2O5/c1-4-34-22-20(27)9-15(10-21(22)33-3)8-19-23(30)28-25(32)29(24(19)31)14(2)26-11-16-5-17(12-26)7-18(6-16)13-26/h8-10,14,16-18H,4-7,11-13H2,1-3H3,(H,28,30,32)/b19-8+/t14-,16?,17?,18?,26?/m1/s1
• InChIKey: BLDAJNHTOZRUBZ-FMEKEEGESA-N
• XLogP: 4.77
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 98496460) is (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC.

What is the InChIKey of (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is BLDAJNHTOZRUBZ-FMEKEEGESA-N. The full InChI is InChI=1S/C26H31IN2O5/c1-4-34-22-20(27)9-15(10-21(22)33-3)8-19-23(30)28-25(32)29(24(19)31)14(2)26-11-16-5-17(12-26)7-18(6-16)13-26/h8-10,14,16-18H,4-7,11-13H2,1-3H3,(H,28,30,32)/b19-8+/t14-,16?,17?,18?,26?/m1/s1.

What are the key properties of (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 578.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98496460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).