(1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C26H22BrN3O6 — CID 124907637

About (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124907637) has the molecular formula C26H22BrN3O6 and a molecular weight of 552.38 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 124907637
• Molecular Formula: C26H22BrN3O6
• Molecular Weight: 552.38 g/mol
• Exact Mass: 551.07
• IUPAC Name: (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: COc1cc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H22BrN3O6/c1-35-21-9-14(8-20(27)24(21)36-12-13-2-4-15(5-3-13)30(33)34)11-28-29-25(31)22-16-6-7-17(19-10-18(16)19)23(22)26(29)32/h2-9,11,16-19,22-23H,10,12H2,1H3/b28-11-/t16-,17-,18-,19-,22+,23+/m0/s1
• InChIKey: DBLWBCVBSZTWIW-SVQDSRSPSA-N
• XLogP: 4.33
• TPSA: 111.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124907637) is (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

What is the SMILES notation for (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The canonical SMILES for (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1cc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The InChIKey is DBLWBCVBSZTWIW-SVQDSRSPSA-N. The full InChI is InChI=1S/C26H22BrN3O6/c1-35-21-9-14(8-20(27)24(21)36-12-13-2-4-15(5-3-13)30(33)34)11-28-29-25(31)22-16-6-7-17(19-10-18(16)19)23(22)26(29)32/h2-9,11,16-19,22-23H,10,12H2,1H3/b28-11-/t16-,17-,18-,19-,22+,23+/m0/s1.

What are the key properties of (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

(1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 552.38 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8R,10R)-4-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124907637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).