N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

C31H34F3N9O5 — CID 176672253

About N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (PubChem CID 176672253) has the molecular formula C31H34F3N9O5 and a molecular weight of 669.67 g/mol. Its IUPAC name is N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• PubChem CID: 176672253
• Molecular Formula: C31H34F3N9O5
• Molecular Weight: 669.67 g/mol
• Exact Mass: 669.26
• IUPAC Name: N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• SMILES: CC(=N\C(F)(F)F)/C(=C\N)NC(=O)Cn1c2c(c(=O)n3nc(C4=CCOCC4)nc13)C1(CCN(C(=O)c3ncccc3O)CC1)CC2C
• InChI: InChI=1S/C31H34F3N9O5/c1-17-14-30(7-10-41(11-8-30)28(47)24-21(44)4-3-9-36-24)23-25(17)42(16-22(45)37-20(15-35)18(2)39-31(32,33)34)29-38-26(40-43(29)27(23)46)19-5-12-48-13-6-19/h3-5,9,15,17,44H,6-8,10-14,16,35H2,1-2H3,(H,37,45)/b20-15+,39-18+
• InChIKey: QKZXJZWASYLSTA-BPBWQKCCSA-N
• XLogP: 2.37
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.67
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The IUPAC name of N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (CID 176672253) is N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

What is the SMILES notation for N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The canonical SMILES for N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is CC(=N\C(F)(F)F)/C(=C\N)NC(=O)Cn1c2c(c(=O)n3nc(C4=CCOCC4)nc13)C1(CCN(C(=O)c3ncccc3O)CC1)CC2C.

What is the InChIKey of N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The InChIKey is QKZXJZWASYLSTA-BPBWQKCCSA-N. The full InChI is InChI=1S/C31H34F3N9O5/c1-17-14-30(7-10-41(11-8-30)28(47)24-21(44)4-3-9-36-24)23-25(17)42(16-22(45)37-20(15-35)18(2)39-31(32,33)34)29-38-26(40-43(29)27(23)46)19-5-12-48-13-6-19/h3-5,9,15,17,44H,6-8,10-14,16,35H2,1-2H3,(H,37,45)/b20-15+,39-18+.

What are the key properties of N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide has a molecular weight of 669.67 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,3E)-1-amino-3-(trifluoromethylimino)but-1-en-2-yl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is sourced from PubChem (CID 176672253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).