ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C26H33F3N4O3 — CID 139500395

About ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 139500395) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• PubChem CID: 139500395
• Molecular Formula: C26H33F3N4O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.25
• IUPAC Name: ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• SMILES: CCOC(=O)N1CC2(C1)C(=O)N(C/C(CCCCC(F)(F)F)=N/C1=C(C)CCCC1)c1cnccc12
• InChI: InChI=1S/C26H33F3N4O3/c1-3-36-24(35)32-16-25(17-32)20-11-13-30-14-22(20)33(23(25)34)15-19(9-6-7-12-26(27,28)29)31-21-10-5-4-8-18(21)2/h11,13-14H,3-10,12,15-17H2,1-2H3/b31-19+
• InChIKey: ZGYUADZTDYAMGE-ZCTHSVRISA-N
• XLogP: 5.55
• TPSA: 75.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The IUPAC name of ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 139500395) is ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

What is the SMILES notation for ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The canonical SMILES for ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is CCOC(=O)N1CC2(C1)C(=O)N(C/C(CCCCC(F)(F)F)=N/C1=C(C)CCCC1)c1cnccc12.

What is the InChIKey of ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The InChIKey is ZGYUADZTDYAMGE-ZCTHSVRISA-N. The full InChI is InChI=1S/C26H33F3N4O3/c1-3-36-24(35)32-16-25(17-32)20-11-13-30-14-22(20)33(23(25)34)15-19(9-6-7-12-26(27,28)29)31-21-10-5-4-8-18(21)2/h11,13-14H,3-10,12,15-17H2,1-2H3/b31-19+.

What are the key properties of ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2'-oxo-1'-[7,7,7-trifluoro-2-(2-methylcyclohexen-1-yl)iminoheptyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 139500395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).