1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)

C27H31F6N5O7 — CID 155865120

About 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)

1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155865120) has the molecular formula C27H31F6N5O7 and a molecular weight of 651.56 g/mol. Its IUPAC name is 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155865120
• Molecular Formula: C27H31F6N5O7
• Molecular Weight: 651.56 g/mol
• Exact Mass: 651.21
• IUPAC Name: 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC(=O)N1CCC2(CC1)Cc1nc3c(c(=O)n1C2)CN(Cc1cccnc1)CC3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29N5O3.2C2HF3O2/c1-31-15-21(29)27-9-5-23(6-10-27)11-20-25-19-4-8-26(13-17-3-2-7-24-12-17)14-18(19)22(30)28(20)16-23;2*3-2(4,5)1(6)7/h2-3,7,12H,4-6,8-11,13-16H2,1H3;2*(H,6,7)
• InChIKey: NCVHGUMQHVSWHA-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 155.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.56
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) (CID 155865120) is 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) is COCC(=O)N1CCC2(CC1)Cc1nc3c(c(=O)n1C2)CN(Cc1cccnc1)CC3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NCVHGUMQHVSWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.2C2HF3O2/c1-31-15-21(29)27-9-5-23(6-10-27)11-20-25-19-4-8-26(13-17-3-2-7-24-12-17)14-18(19)22(30)28(20)16-23;2*3-2(4,5)1(6)7/h2-3,7,12H,4-6,8-11,13-16H2,1H3;2*(H,6,7).

What are the key properties of 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)?

1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 651.56 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).