(11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C37H45F3N4O4S — CID 170417239

About (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

(11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170417239) has the molecular formula C37H45F3N4O4S and a molecular weight of 698.85 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

• Compound Name: (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• PubChem CID: 170417239
• Molecular Formula: C37H45F3N4O4S
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.31
• IUPAC Name: (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• SMILES: COCCN1CCC2(CC1)CC(C1c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC1(C(F)(F)F)CC1)C2
• InChI: InChI=1S/C37H45F3N4O4S/c1-24-6-4-7-25(2)32(24)30-19-31-42-34(41-30)43-49(45,46)29-9-5-8-26(18-29)33(28(23-48-31)22-36(10-11-36)37(38,39)40)27-20-35(21-27)12-14-44(15-13-35)16-17-47-3/h4-9,18-19,27-28,33H,10-17,20-23H2,1-3H3,(H,41,42,43)/t28-,33?/m1/s1
• InChIKey: OESZYCIVNOQKKL-TUDONDPESA-N
• XLogP: 7.52
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170417239) is (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is COCCN1CCC2(CC1)CC(C1c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC1(C(F)(F)F)CC1)C2.

What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The InChIKey is OESZYCIVNOQKKL-TUDONDPESA-N. The full InChI is InChI=1S/C37H45F3N4O4S/c1-24-6-4-7-25(2)32(24)30-19-31-42-34(41-30)43-49(45,46)29-9-5-8-26(18-29)33(28(23-48-31)22-36(10-11-36)37(38,39)40)27-20-35(21-27)12-14-44(15-13-35)16-17-47-3/h4-9,18-19,27-28,33H,10-17,20-23H2,1-3H3,(H,41,42,43)/t28-,33?/m1/s1.

What are the key properties of (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

(11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 698.85 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170417239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).