4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide

C31H26N2O5 — CID 100808251

About 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide

4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide (PubChem CID 100808251) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide
• PubChem CID: 100808251
• Molecular Formula: C31H26N2O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide
• SMILES: COc1ccccc1Oc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1
• InChI: InChI=1S/C31H26N2O5/c1-37-25-4-2-3-5-26(25)38-20-12-8-18(9-13-20)32-29(34)17-6-10-19(11-7-17)33-30(35)27-21-14-15-22(24-16-23(21)24)28(27)31(33)36/h2-15,21-24,27-28H,16H2,1H3,(H,32,34)/t21-,22-,23-,24+,27-,28-/m1/s1
• InChIKey: LBRNZEDRPYIGSU-XJAVJXKMSA-N
• XLogP: 5.30
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide?

The IUPAC name of 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide (CID 100808251) is 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide.

What is the SMILES notation for 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide?

The canonical SMILES for 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide is COc1ccccc1Oc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1.

What is the InChIKey of 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide?

The InChIKey is LBRNZEDRPYIGSU-XJAVJXKMSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-37-25-4-2-3-5-26(25)38-20-12-8-18(9-13-20)32-29(34)17-6-10-19(11-7-17)33-30(35)27-21-14-15-22(24-16-23(21)24)28(27)31(33)36/h2-15,21-24,27-28H,16H2,1H3,(H,32,34)/t21-,22-,23-,24+,27-,28-/m1/s1.

What are the key properties of 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide?

4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide has a molecular weight of 506.56 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]benzamide is sourced from PubChem (CID 100808251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).