11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid

C25H30F3N5O4S — CID 155863112

About 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid

11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155863112) has the molecular formula C25H30F3N5O4S and a molecular weight of 553.61 g/mol. Its IUPAC name is 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155863112
• Molecular Formula: C25H30F3N5O4S
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.20
• IUPAC Name: 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2CCC3(CC2)CCn2c3nc(=O)c3c2CCN(C(=O)C2CC2)C3)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29N5O2S.C2HF3O2/c1-15-24-17(14-31-15)12-26-9-5-23(6-10-26)7-11-28-19-4-8-27(21(30)16-2-3-16)13-18(19)20(29)25-22(23)28;3-2(4,5)1(6)7/h14,16H,2-13H2,1H3;(H,6,7)
• InChIKey: OCJRIYWHNATZHI-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid (CID 155863112) is 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CC2)CCn2c3nc(=O)c3c2CCN(C(=O)C2CC2)C3)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid?

The InChIKey is OCJRIYWHNATZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.C2HF3O2/c1-15-24-17(14-31-15)12-26-9-5-23(6-10-26)7-11-28-19-4-8-27(21(30)16-2-3-16)13-18(19)20(29)25-22(23)28;3-2(4,5)1(6)7/h14,16H,2-13H2,1H3;(H,6,7).

What are the key properties of 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid?

11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 553.61 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(cyclopropanecarbonyl)-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),6-diene-5,4'-piperidine]-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).