8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)

C₂₇H₃₂F₆N₆O₆ — CID 155859324

About 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)

8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155859324) has the molecular formula C₂₇H₃₂F₆N₆O₆ and a molecular weight of 650.58 g/mol. Its IUPAC name is 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155859324
• Molecular Formula: C₂₇H₃₂F₆N₆O₆
• Molecular Weight: 650.58 g/mol
• Exact Mass: 650.23
• IUPAC Name: 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)NC(=O)N1CCC2(CCn3c2nc2c(c3=O)CN(Cc3cccnc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30N6O2.2C2HF3O2/c1-16(2)25-22(31)28-10-6-23(15-28)7-11-29-20(30)18-14-27(9-5-19(18)26-21(23)29)13-17-4-3-8-24-12-17;2*3-2(4,5)1(6)7/h3-4,8,12,16H,5-7,9-11,13-15H2,1-2H3,(H,25,31);2*(H,6,7)
• InChIKey: XURSXWMGFNDVAN-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 157.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155859324) is 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)NC(=O)N1CCC2(CCn3c2nc2c(c3=O)CN(Cc3cccnc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XURSXWMGFNDVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.2C2HF3O2/c1-16(2)25-22(31)28-10-6-23(15-28)7-11-29-20(30)18-14-27(9-5-19(18)26-21(23)29)13-17-4-3-8-24-12-17;2*3-2(4,5)1(6)7/h3-4,8,12,16H,5-7,9-11,13-15H2,1-2H3,(H,25,31);2*(H,6,7).

What are the key properties of 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)?

8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 650.58 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155859324 — identifiers, structure, computed properties (public domain)

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