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

C31H25NO4 — CID 98151352

About (1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98151352) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is (1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 98151352
• Molecular Formula: C31H25NO4
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.18
• IUPAC Name: (1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: O=C(COc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H25NO4/c33-27(20-11-9-19(10-12-20)18-5-2-1-3-6-18)17-36-22-8-4-7-21(15-22)32-30(34)28-23-13-14-24(26-16-25(23)26)29(28)31(32)35/h1-15,23-26,28-29H,16-17H2/t23-,24+,25-,26-,28+,29+/m1/s1
• InChIKey: GGKIWEQWZIVAIU-WYZVHXCHSA-N
• XLogP: 5.17
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98151352) is (1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

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

The canonical SMILES for (1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C(COc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is GGKIWEQWZIVAIU-WYZVHXCHSA-N. The full InChI is InChI=1S/C31H25NO4/c33-27(20-11-9-19(10-12-20)18-5-2-1-3-6-18)17-36-22-8-4-7-21(15-22)32-30(34)28-23-13-14-24(26-16-25(23)26)29(28)31(32)35/h1-15,23-26,28-29H,16-17H2/t23-,24+,25-,26-,28+,29+/m1/s1.

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

(1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 475.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S,7S,8S,10S)-4-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98151352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).