4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide

C29H24N2O4 — CID 98234441

About 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide

4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide (PubChem CID 98234441) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
• PubChem CID: 98234441
• Molecular Formula: C29H24N2O4
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.17
• IUPAC Name: 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
• SMILES: Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)cc2)cc1
• InChI: InChI=1S/C29H24N2O4/c1-17-2-12-23(13-3-17)35-24-14-8-21(9-15-24)30-27(32)18-6-10-22(11-7-18)31-28(33)25-19-4-5-20(16-19)26(25)29(31)34/h2-15,19-20,25-26H,16H2,1H3,(H,30,32)/t19-,20-,25-,26-/m0/s1
• InChIKey: NDHAOHIGYOTMLI-HKDRDPIHSA-N
• XLogP: 5.35
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
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 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide?

The IUPAC name of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide (CID 98234441) is 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide.

What is the SMILES notation for 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide?

The canonical SMILES for 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide is Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)cc2)cc1.

What is the InChIKey of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide?

The InChIKey is NDHAOHIGYOTMLI-HKDRDPIHSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-17-2-12-23(13-3-17)35-24-14-8-21(9-15-24)30-27(32)18-6-10-22(11-7-18)31-28(33)25-19-4-5-20(16-19)26(25)29(31)34/h2-15,19-20,25-26H,16H2,1H3,(H,30,32)/t19-,20-,25-,26-/m0/s1.

What are the key properties of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide?

4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide has a molecular weight of 464.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide is sourced from PubChem (CID 98234441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).