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]benzoic acid

C23H21N3O4 — CID 126408602

About 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]benzoic acid

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]benzoic acid (PubChem CID 126408602) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

• Compound Name: 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]benzoic acid
• PubChem CID: 126408602
• Molecular Formula: C23H21N3O4
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.15
• IUPAC Name: 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]benzoic acid
• SMILES: Cc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C23H21N3O4/c1-12-9-17(13(2)25(12)18-7-5-14(6-8-18)23(29)30)11-24-26-21(27)19-15-3-4-16(10-15)20(19)22(26)28/h3-9,11,15-16,19-20H,10H2,1-2H3,(H,29,30)/t15-,16-,19-,20+/m0/s1
• InChIKey: CKAXYFMDHXUNAH-CPLUKWAASA-N
• XLogP: 2.93
• TPSA: 91.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 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]benzoic acid?

The IUPAC name of 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]benzoic acid (CID 126408602) is 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]benzoic acid.

What is the SMILES notation for 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]benzoic acid?

The canonical SMILES for 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]benzoic acid is Cc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1-c1ccc(C(=O)O)cc1.

What is the InChIKey of 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]benzoic acid?

The InChIKey is CKAXYFMDHXUNAH-CPLUKWAASA-N. The full InChI is InChI=1S/C23H21N3O4/c1-12-9-17(13(2)25(12)18-7-5-14(6-8-18)23(29)30)11-24-26-21(27)19-15-3-4-16(10-15)20(19)22(26)28/h3-9,11,15-16,19-20H,10H2,1-2H3,(H,29,30)/t15-,16-,19-,20+/m0/s1.

What are the key properties of 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]benzoic acid?

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]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzoic acid is sourced from PubChem (CID 126408602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).