(1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H23N3O2 — CID 126412144

About (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126412144) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126412144
• Molecular Formula: C26H23N3O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.18
• IUPAC Name: (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: Cc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1-c1cccc2ccccc12
• InChI: InChI=1S/C26H23N3O2/c1-15-12-20(16(2)28(15)22-9-5-7-17-6-3-4-8-21(17)22)14-27-29-25(30)23-18-10-11-19(13-18)24(23)26(29)31/h3-12,14,18-19,23-24H,13H2,1-2H3/t18-,19-,23-,24+/m0/s1
• InChIKey: OBUBLEDAPRWXGT-CVKIWWORSA-N
• XLogP: 4.39
• TPSA: 54.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126412144) is (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1-c1cccc2ccccc12.

What is the InChIKey of (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is OBUBLEDAPRWXGT-CVKIWWORSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-15-12-20(16(2)28(15)22-9-5-7-17-6-3-4-8-21(17)22)14-27-29-25(30)23-18-10-11-19(13-18)24(23)26(29)31/h3-12,14,18-19,23-24H,13H2,1-2H3/t18-,19-,23-,24+/m0/s1.

What are the key properties of (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 409.49 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126412144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).