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

C31H25N3O2 — CID 126184992

About (1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 126184992) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 126184992
• Molecular Formula: C31H25N3O2
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.19
• IUPAC Name: (1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]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\c1cn(Cc2cccc3ccccc23)c2ccccc12
• InChI: InChI=1S/C31H25N3O2/c35-30-28-23-12-13-24(26-14-25(23)26)29(28)31(36)34(30)32-15-20-17-33(27-11-4-3-10-22(20)27)16-19-8-5-7-18-6-1-2-9-21(18)19/h1-13,15,17,23-26,28-29H,14,16H2/b32-15-/t23-,24-,25-,26-,28-,29+/m0/s1
• InChIKey: MTTZOTPDYBXWHT-GDAUMLSISA-N
• XLogP: 5.23
• TPSA: 54.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.23
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,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 126184992) is (1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

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

The canonical SMILES for (1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]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\c1cn(Cc2cccc3ccccc23)c2ccccc12.

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

The InChIKey is MTTZOTPDYBXWHT-GDAUMLSISA-N. The full InChI is InChI=1S/C31H25N3O2/c35-30-28-23-12-13-24(26-14-25(23)26)29(28)31(36)34(30)32-15-20-17-33(27-11-4-3-10-22(20)27)16-19-8-5-7-18-6-1-2-9-21(18)19/h1-13,15,17,23-26,28-29H,14,16H2/b32-15-/t23-,24-,25-,26-,28-,29+/m0/s1.

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

(1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 471.56 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 126184992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).