(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C26H25BrN2O4 — CID 98828363

About (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 98828363) has the molecular formula C26H25BrN2O4 and a molecular weight of 509.40 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• PubChem CID: 98828363
• Molecular Formula: C26H25BrN2O4
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.10
• IUPAC Name: (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• SMILES: CCOc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C26H25BrN2O4/c1-2-32-21-13-17(12-20(27)24(21)33-15-16-6-4-3-5-7-16)14-28-29-25(30)22-18-8-9-19(11-10-18)23(22)26(29)31/h3-9,12-14,18-19,22-23H,2,10-11,15H2,1H3/b28-14-/t18-,19-,22+,23+/m0/s1
• InChIKey: DLAWPEOAYPBPOL-AULGZIISSA-N
• XLogP: 4.96
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 98828363) is (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CCOc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OCc1ccccc1.

What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The InChIKey is DLAWPEOAYPBPOL-AULGZIISSA-N. The full InChI is InChI=1S/C26H25BrN2O4/c1-2-32-21-13-17(12-20(27)24(21)33-15-16-6-4-3-5-7-16)14-28-29-25(30)22-18-8-9-19(11-10-18)23(22)26(29)31/h3-9,12-14,18-19,22-23H,2,10-11,15H2,1H3/b28-14-/t18-,19-,22+,23+/m0/s1.

What are the key properties of (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 509.40 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 98828363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).