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

C25H21ClN2O3 — CID 124751659

About (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-[(4-chlorophenyl)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)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124751659) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-[(4-chlorophenyl)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)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 124751659
• Molecular Formula: C25H21ClN2O3
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.12
• IUPAC Name: (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C\c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H21ClN2O3/c26-16-5-1-15(2-6-16)13-31-17-7-3-14(4-8-17)12-27-28-24(29)22-18-9-10-19(21-11-20(18)21)23(22)25(28)30/h1-10,12,18-23H,11,13H2/b27-12-/t18-,19-,20-,21-,22+,23+/m0/s1
• InChIKey: HFROJLWGUORVJS-HIORJCGLSA-N
• XLogP: 4.31
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-[(4-chlorophenyl)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)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124751659) is (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-[(4-chlorophenyl)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)-[4-[(4-chlorophenyl)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)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C\c1ccc(OCc2ccc(Cl)cc2)cc1.

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

The InChIKey is HFROJLWGUORVJS-HIORJCGLSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-16-5-1-15(2-6-16)13-31-17-7-3-14(4-8-17)12-27-28-24(29)22-18-9-10-19(21-11-20(18)21)23(22)25(28)30/h1-10,12,18-23H,11,13H2/b27-12-/t18-,19-,20-,21-,22+,23+/m0/s1.

What are the key properties of (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-[(4-chlorophenyl)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)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 432.91 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124751659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).