2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide

C30H28N4O4 — CID 126411070

About 2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide

2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide (PubChem CID 126411070) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
• PubChem CID: 126411070
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
• SMILES: Cc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1-c1ccc(OCC(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C30H28N4O4/c1-18-14-22(16-31-34-29(36)27-20-8-9-21(15-20)28(27)30(34)37)19(2)33(18)24-10-12-25(13-11-24)38-17-26(35)32-23-6-4-3-5-7-23/h3-14,16,20-21,27-28H,15,17H2,1-2H3,(H,32,35)/t20-,21-,27-,28+/m0/s1
• InChIKey: KQEZGFVKLUPKKD-XQOBHTRLSA-N
• XLogP: 4.25
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide (CID 126411070) is 2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide is Cc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1-c1ccc(OCC(=O)Nc2ccccc2)cc1.

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

The InChIKey is KQEZGFVKLUPKKD-XQOBHTRLSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-18-14-22(16-31-34-29(36)27-20-8-9-21(15-20)28(27)30(34)37)19(2)33(18)24-10-12-25(13-11-24)38-17-26(35)32-23-6-4-3-5-7-23/h3-14,16,20-21,27-28H,15,17H2,1-2H3,(H,32,35)/t20-,21-,27-,28+/m0/s1.

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

2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide has a molecular weight of 508.58 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126411070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).