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

C24H18N4O7 — CID 126040858

About (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 126040858) has the molecular formula C24H18N4O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 126040858
• Molecular Formula: C24H18N4O7
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.12
• IUPAC Name: (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-(2,4-dinitrophenoxy)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(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H18N4O7/c29-23-21-15-6-7-16(18-10-17(15)18)22(21)24(30)26(23)25-11-12-1-4-14(5-2-12)35-20-8-3-13(27(31)32)9-19(20)28(33)34/h1-9,11,15-18,21-22H,10H2/b25-11-/t15-,16-,17-,18-,21+,22+/m0/s1
• InChIKey: NMXUHPLLWXIIKW-GVGLJVCUSA-N
• XLogP: 3.68
• TPSA: 145.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-[4-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 126040858) is (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)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(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.

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

The InChIKey is NMXUHPLLWXIIKW-GVGLJVCUSA-N. The full InChI is InChI=1S/C24H18N4O7/c29-23-21-15-6-7-16(18-10-17(15)18)22(21)24(30)26(23)25-11-12-1-4-14(5-2-12)35-20-8-3-13(27(31)32)9-19(20)28(33)34/h1-9,11,15-18,21-22H,10H2/b25-11-/t15-,16-,17-,18-,21+,22+/m0/s1.

What are the key properties of (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-(2,4-dinitrophenoxy)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-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 474.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 126040858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).